11-[3,5-bis[[3,5-bis[[3,4,5-tris[11-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyundecoxy]phenyl]methoxy]phenyl]methoxy]benzoyl]oxyundecyl 3,5-diaminobenzoate

C367H526N2O70 — CID 140502678

IUPAC11-[3,5-bis[[3,5-bis[[3,4,5-tris[11-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyundecoxy]phenyl]methoxy]phenyl]methoxy]benzoyl]oxyundecyl 3,5-diaminobenzoate
SMILESCCCCOc1ccc(/C=C/C(=O)OCCCCCCCCCCCOc2cc(COc3cc(COc4cc(OCc5cc(OCc6cc(OCCCCCCCCCCCOC(=O)/C=C/c7ccc(OCCCC)c(OC)c7)c(OCCCCCCCCCCCOC(=O)/C=C/c7ccc(OCCCC)c(OC)c7)c(OCCCCCCCCCCCOC(=O)/C=C/c7ccc(OCCCC)c(OC)c7)c6)cc(OCc6cc(OCCCCCCCCCCCOC(=O)/C=C/c7ccc(OCCCC)c(OC)c7)c(OCCCCCCCCCCCOC(=O)/C=C/c7ccc(OCCCC)c(OC)c7)c(OCCCCCCCCCCCOC(=O)/C=C/c7ccc(OCCCC)c(OC)c7)c6)c5)cc(C(=O)OCCCCCCCCCCCOC(=O)c5cc(N)cc(N)c5)c4)cc(OCc4cc(OCCCCCCCCCCCOC(=O)/C=C/c5ccc(OCCCC)c(OC)c5)c(OCCCCCCCCCCCOC(=O)/C=C/c5ccc(OCCCC)c(OC)c5)c(OCCCCCCCCCCCOC(=O)/C=C/c5ccc(OCCCC)c(OC)c5)c4)c3)cc(OCCCCCCCCCCCOC(=O)/C=C/c3ccc(OCCCC)c(OC)c3)c2OCCCCCCCCCCCOC(=O)/C=C/c2ccc(OCCCC)c(OC)c2)cc1OC
InChIInChI=1S/C367H526N2O70/c1-25-37-214-396-318-190-166-290(256-330(318)384-13)178-202-350(370)416-234-148-122-96-70-49-62-88-114-140-226-408-342-268-304(269-343(409-227-141-115-89-63-50-71-97-123-149-235-417-351(371)203-179-291-167-191-319(331(257-291)385-14)397-215-38-26-2)362(342)428-246-160-134-108-82-57-78-104-130-156-242-424-358(378)210-186-298-174-198-326(338(264-298)392-21)404-222-45-33-9)286-434-312-252-302(253-313(281-312)435-287-305-270-344(410-228-142-116-90-64-51-72-98-124-150-236-418-352(372)204-180-292-168-192-320(332(258-292)386-15)398-216-39-27-3)363(429-247-161-135-109-83-58-79-105-131-157-243-425-359(379)211-187-299-175-199-327(339(265-299)393-22)405-223-46-34-10)345(271-305)411-229-143-117-91-65-52-73-99-125-151-237-419-353(373)205-181-293-169-193-321(333(259-293)387-16)399-217-40-28-4)284-438-316-278-309(367(383)433-251-165-139-113-87-61-86-112-138-164-250-432-366(382)308-276-310(368)280-311(369)277-308)279-317(283-316)439-285-303-254-314(436-288-306-272-346(412-230-144-118-92-66-53-74-100-126-152-238-420-354(374)206-182-294-170-194-322(334(260-294)388-17)400-218-41-29-5)364(430-248-162-136-110-84-59-80-106-132-158-244-426-360(380)212-188-300-176-200-328(340(266-300)394-23)406-224-47-35-11)347(273-306)413-231-145-119-93-67-54-75-101-127-153-239-421-355(375)207-183-295-171-195-323(335(261-295)389-18)401-219-42-30-6)282-315(255-303)437-289-307-274-348(414-232-146-120-94-68-55-76-102-128-154-240-422-356(376)208-184-296-172-196-324(336(262-296)390-19)402-220-43-31-7)365(431-249-163-137-111-85-60-81-107-133-159-245-427-361(381)213-189-301-177-201-329(341(267-301)395-24)407-225-48-36-12)349(275-307)415-233-147-121-95-69-56-77-103-129-155-241-423-357(377)209-185-297-173-197-325(337(263-297)391-20)403-221-44-32-8/h166-213,252-283H,25-165,214-251,284-289,368-369H2,1-24H3/b202-178+,203-179+,204-180+,205-181+,206-182+,207-183+,208-184+,209-185+,210-186+,211-187+,212-188+,213-189+
InChIKeyTYYJTHOETFOEAV-ODUYKSMQSA-N
MW6086.19 g/mol
LogP90.86
Rot. Bonds272

About 11-[3,5-bis[[3,5-bis[[3,4,5-tris[11-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyundecoxy]phenyl]methoxy]phenyl]methoxy]benzoyl]oxyundecyl 3,5-diaminobenzoate

11-[3,5-bis[[3,5-bis[[3,4,5-tris[11-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyundecoxy]phenyl]methoxy]phenyl]methoxy]benzoyl]oxyundecyl 3,5-diaminobenzoate (PubChem CID 140502678) has the molecular formula C367H526N2O70 and a molecular weight of 6086.19 g/mol. Its IUPAC name is 11-[3,5-bis[[3,5-bis[[3,4,5-tris[11-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyundecoxy]phenyl]methoxy]phenyl]methoxy]benzoyl]oxyundecyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name11-[3,5-bis[[3,5-bis[[3,4,5-tris[11-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyundecoxy]phenyl]methoxy]phenyl]methoxy]benzoyl]oxyundecyl 3,5-diaminobenzoate
PubChem CID140502678
Molecular FormulaC367H526N2O70
Molecular Weight6086.19 g/mol
Exact Mass6081.77
IUPAC Name11-[3,5-bis[[3,5-bis[[3,4,5-tris[11-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyundecoxy]phenyl]methoxy]phenyl]methoxy]benzoyl]oxyundecyl 3,5-diaminobenzoate
SMILESCCCCOc1ccc(/C=C/C(=O)OCCCCCCCCCCCOc2cc(COc3cc(COc4cc(OCc5cc(OCc6cc(OCCCCCCCCCCCOC(=O)/C=C/c7ccc(OCCCC)c(OC)c7)c(OCCCCCCCCCCCOC(=O)/C=C/c7ccc(OCCCC)c(OC)c7)c(OCCCCCCCCCCCOC(=O)/C=C/c7ccc(OCCCC)c(OC)c7)c6)cc(OCc6cc(OCCCCCCCCCCCOC(=O)/C=C/c7ccc(OCCCC)c(OC)c7)c(OCCCCCCCCCCCOC(=O)/C=C/c7ccc(OCCCC)c(OC)c7)c(OCCCCCCCCCCCOC(=O)/C=C/c7ccc(OCCCC)c(OC)c7)c6)c5)cc(C(=O)OCCCCCCCCCCCOC(=O)c5cc(N)cc(N)c5)c4)cc(OCc4cc(OCCCCCCCCCCCOC(=O)/C=C/c5ccc(OCCCC)c(OC)c5)c(OCCCCCCCCCCCOC(=O)/C=C/c5ccc(OCCCC)c(OC)c5)c(OCCCCCCCCCCCOC(=O)/C=C/c5ccc(OCCCC)c(OC)c5)c4)c3)cc(OCCCCCCCCCCCOC(=O)/C=C/c3ccc(OCCCC)c(OC)c3)c2OCCCCCCCCCCCOC(=O)/C=C/c2ccc(OCCCC)c(OC)c2)cc1OC
InChIInChI=1S/C367H526N2O70/c1-25-37-214-396-318-190-166-290(256-330(318)384-13)178-202-350(370)416-234-148-122-96-70-49-62-88-114-140-226-408-342-268-304(269-343(409-227-141-115-89-63-50-71-97-123-149-235-417-351(371)203-179-291-167-191-319(331(257-291)385-14)397-215-38-26-2)362(342)428-246-160-134-108-82-57-78-104-130-156-242-424-358(378)210-186-298-174-198-326(338(264-298)392-21)404-222-45-33-9)286-434-312-252-302(253-313(281-312)435-287-305-270-344(410-228-142-116-90-64-51-72-98-124-150-236-418-352(372)204-180-292-168-192-320(332(258-292)386-15)398-216-39-27-3)363(429-247-161-135-109-83-58-79-105-131-157-243-425-359(379)211-187-299-175-199-327(339(265-299)393-22)405-223-46-34-10)345(271-305)411-229-143-117-91-65-52-73-99-125-151-237-419-353(373)205-181-293-169-193-321(333(259-293)387-16)399-217-40-28-4)284-438-316-278-309(367(383)433-251-165-139-113-87-61-86-112-138-164-250-432-366(382)308-276-310(368)280-311(369)277-308)279-317(283-316)439-285-303-254-314(436-288-306-272-346(412-230-144-118-92-66-53-74-100-126-152-238-420-354(374)206-182-294-170-194-322(334(260-294)388-17)400-218-41-29-5)364(430-248-162-136-110-84-59-80-106-132-158-244-426-360(380)212-188-300-176-200-328(340(266-300)394-23)406-224-47-35-11)347(273-306)413-231-145-119-93-67-54-75-101-127-153-239-421-355(375)207-183-295-171-195-323(335(261-295)389-18)401-219-42-30-6)282-315(255-303)437-289-307-274-348(414-232-146-120-94-68-55-76-102-128-154-240-422-356(376)208-184-296-172-196-324(336(262-296)390-19)402-220-43-31-7)365(431-249-163-137-111-85-60-81-107-133-159-245-427-361(381)213-189-301-177-201-329(341(267-301)395-24)407-225-48-36-12)349(275-307)415-233-147-121-95-69-56-77-103-129-155-241-423-357(377)209-185-297-173-197-325(337(263-297)391-20)403-221-44-32-8/h166-213,252-283H,25-165,214-251,284-289,368-369H2,1-24H3/b202-178+,203-179+,204-180+,205-181+,206-182+,207-183+,208-184+,209-185+,210-186+,211-187+,212-188+,213-189+
InChIKeyTYYJTHOETFOEAV-ODUYKSMQSA-N
XLogP90.86
TPSA807.90 Ų
H-Bond Donors2
H-Bond Acceptors72
Rotatable Bonds272
Heavy Atoms439
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006086.19
LogP ≤ 590.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1072

Analyze 11-[3,5-bis[[3,5-bis[[3,4,5-tris[11-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyundecoxy]phenyl]methoxy]phenyl]methoxy]benzoyl]oxyundecyl 3,5-diaminobenzoate with MolForge

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Related Compounds

undecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 173241227
undecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[3-(4-butyl-3-methoxyphenyl)prop-2-enoyloxy]hexoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 90743875
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 162255990
7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate
CID 68527185
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68530316
6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexyl 3-nitro-5-nitrosobenzoate
CID 142076249

Frequently Asked Questions

What is the IUPAC name of 11-[3,5-bis[[3,5-bis[[3,4,5-tris[11-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyundecoxy]phenyl]methoxy]phenyl]methoxy]benzoyl]oxyundecyl 3,5-diaminobenzoate?
The IUPAC name of 11-[3,5-bis[[3,5-bis[[3,4,5-tris[11-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyundecoxy]phenyl]methoxy]phenyl]methoxy]benzoyl]oxyundecyl 3,5-diaminobenzoate (CID 140502678) is 11-[3,5-bis[[3,5-bis[[3,4,5-tris[11-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyundecoxy]phenyl]methoxy]phenyl]methoxy]benzoyl]oxyundecyl 3,5-diaminobenzoate.
What is the SMILES notation for 11-[3,5-bis[[3,5-bis[[3,4,5-tris[11-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyundecoxy]phenyl]methoxy]phenyl]methoxy]benzoyl]oxyundecyl 3,5-diaminobenzoate?
The canonical SMILES for 11-[3,5-bis[[3,5-bis[[3,4,5-tris[11-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyundecoxy]phenyl]methoxy]phenyl]methoxy]benzoyl]oxyundecyl 3,5-diaminobenzoate is CCCCOc1ccc(/C=C/C(=O)OCCCCCCCCCCCOc2cc(COc3cc(COc4cc(OCc5cc(OCc6cc(OCCCCCCCCCCCOC(=O)/C=C/c7ccc(OCCCC)c(OC)c7)c(OCCCCCCCCCCCOC(=O)/C=C/c7ccc(OCCCC)c(OC)c7)c(OCCCCCCCCCCCOC(=O)/C=C/c7ccc(OCCCC)c(OC)c7)c6)cc(OCc6cc(OCCCCCCCCCCCOC(=O)/C=C/c7ccc(OCCCC)c(OC)c7)c(OCCCCCCCCCCCOC(=O)/C=C/c7ccc(OCCCC)c(OC)c7)c(OCCCCCCCCCCCOC(=O)/C=C/c7ccc(OCCCC)c(OC)c7)c6)c5)cc(C(=O)OCCCCCCCCCCCOC(=O)c5cc(N)cc(N)c5)c4)cc(OCc4cc(OCCCCCCCCCCCOC(=O)/C=C/c5ccc(OCCCC)c(OC)c5)c(OCCCCCCCCCCCOC(=O)/C=C/c5ccc(OCCCC)c(OC)c5)c(OCCCCCCCCCCCOC(=O)/C=C/c5ccc(OCCCC)c(OC)c5)c4)c3)cc(OCCCCCCCCCCCOC(=O)/C=C/c3ccc(OCCCC)c(OC)c3)c2OCCCCCCCCCCCOC(=O)/C=C/c2ccc(OCCCC)c(OC)c2)cc1OC.
What is the InChIKey of 11-[3,5-bis[[3,5-bis[[3,4,5-tris[11-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyundecoxy]phenyl]methoxy]phenyl]methoxy]benzoyl]oxyundecyl 3,5-diaminobenzoate?
The InChIKey is TYYJTHOETFOEAV-ODUYKSMQSA-N. The full InChI is InChI=1S/C367H526N2O70/c1-25-37-214-396-318-190-166-290(256-330(318)384-13)178-202-350(370)416-234-148-122-96-70-49-62-88-114-140-226-408-342-268-304(269-343(409-227-141-115-89-63-50-71-97-123-149-235-417-351(371)203-179-291-167-191-319(331(257-291)385-14)397-215-38-26-2)362(342)428-246-160-134-108-82-57-78-104-130-156-242-424-358(378)210-186-298-174-198-326(338(264-298)392-21)404-222-45-33-9)286-434-312-252-302(253-313(281-312)435-287-305-270-344(410-228-142-116-90-64-51-72-98-124-150-236-418-352(372)204-180-292-168-192-320(332(258-292)386-15)398-216-39-27-3)363(429-247-161-135-109-83-58-79-105-131-157-243-425-359(379)211-187-299-175-199-327(339(265-299)393-22)405-223-46-34-10)345(271-305)411-229-143-117-91-65-52-73-99-125-151-237-419-353(373)205-181-293-169-193-321(333(259-293)387-16)399-217-40-28-4)284-438-316-278-309(367(383)433-251-165-139-113-87-61-86-112-138-164-250-432-366(382)308-276-310(368)280-311(369)277-308)279-317(283-316)439-285-303-254-314(436-288-306-272-346(412-230-144-118-92-66-53-74-100-126-152-238-420-354(374)206-182-294-170-194-322(334(260-294)388-17)400-218-41-29-5)364(430-248-162-136-110-84-59-80-106-132-158-244-426-360(380)212-188-300-176-200-328(340(266-300)394-23)406-224-47-35-11)347(273-306)413-231-145-119-93-67-54-75-101-127-153-239-421-355(375)207-183-295-171-195-323(335(261-295)389-18)401-219-42-30-6)282-315(255-303)437-289-307-274-348(414-232-146-120-94-68-55-76-102-128-154-240-422-356(376)208-184-296-172-196-324(336(262-296)390-19)402-220-43-31-7)365(431-249-163-137-111-85-60-81-107-133-159-245-427-361(381)213-189-301-177-201-329(341(267-301)395-24)407-225-48-36-12)349(275-307)415-233-147-121-95-69-56-77-103-129-155-241-423-357(377)209-185-297-173-197-325(337(263-297)391-20)403-221-44-32-8/h166-213,252-283H,25-165,214-251,284-289,368-369H2,1-24H3/b202-178+,203-179+,204-180+,205-181+,206-182+,207-183+,208-184+,209-185+,210-186+,211-187+,212-188+,213-189+.
What are the key properties of 11-[3,5-bis[[3,5-bis[[3,4,5-tris[11-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyundecoxy]phenyl]methoxy]phenyl]methoxy]benzoyl]oxyundecyl 3,5-diaminobenzoate?
11-[3,5-bis[[3,5-bis[[3,4,5-tris[11-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyundecoxy]phenyl]methoxy]phenyl]methoxy]benzoyl]oxyundecyl 3,5-diaminobenzoate has a molecular weight of 6086.19 g/mol, XLogP of 90.86, 272 rotatable bonds, 2 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3,5-bis[[3,5-bis[[3,4,5-tris[11-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyundecoxy]phenyl]methoxy]phenyl]methoxy]benzoyl]oxyundecyl 3,5-diaminobenzoate is sourced from PubChem (CID 140502678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).