methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate

C206H260O32 — CID 102509272

IUPACmethyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
SMILESCCCCCCOc1ccc(COc2cc(COc3cc(COc4cc(OCc5cc(OCc6cc(OCc7ccc(OCCCCCC)cc7)c(OCc7ccc(OCCCCCC)cc7)c(OCc7ccc(OCCCCCC)cc7)c6)cc(OCc6cc(OCc7ccc(OCCCCCC)cc7)c(OCc7ccc(OCCCCCC)cc7)c(OCc7ccc(OCCCCCC)cc7)c6)c5)cc(C(=O)OC)c4)cc(OCc4cc(OCc5ccc(OCCCCCC)cc5)c(OCc5ccc(OCCCCCC)cc5)c(OCc5ccc(OCCCCCC)cc5)c4)c3)cc(OCc3ccc(OCCCCCC)cc3)c2OCc2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C206H260O32/c1-14-26-38-50-110-209-176-86-62-157(63-87-176)139-227-194-126-171(127-195(228-140-158-64-88-177(89-65-158)210-111-51-39-27-15-2)202(194)235-147-165-78-102-184(103-79-165)217-118-58-46-34-22-9)153-221-188-122-169(123-189(136-188)222-154-172-128-196(229-141-159-66-90-178(91-67-159)211-112-52-40-28-16-3)203(236-148-166-80-104-185(105-81-166)218-119-59-47-35-23-10)197(129-172)230-142-160-68-92-179(93-69-160)212-113-53-41-29-17-4)151-225-192-134-175(206(207)208-13)135-193(138-192)226-152-170-124-190(223-155-173-130-198(231-143-161-70-94-180(95-71-161)213-114-54-42-30-18-5)204(237-149-167-82-106-186(107-83-167)219-120-60-48-36-24-11)199(131-173)232-144-162-72-96-181(97-73-162)214-115-55-43-31-19-6)137-191(125-170)224-156-174-132-200(233-145-163-74-98-182(99-75-163)215-116-56-44-32-20-7)205(238-150-168-84-108-187(109-85-168)220-121-61-49-37-25-12)201(133-174)234-146-164-76-100-183(101-77-164)216-117-57-45-33-21-8/h62-109,122-138H,14-61,110-121,139-156H2,1-13H3
InChIKeyUJNZJVIFZXRARE-UHFFFAOYSA-N
MW3248.31 g/mol
LogP53.40
Rot. Bonds127

About methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate

methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate (PubChem CID 102509272) has the molecular formula C206H260O32 and a molecular weight of 3248.31 g/mol. Its IUPAC name is methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
PubChem CID102509272
Molecular FormulaC206H260O32
Molecular Weight3248.31 g/mol
Exact Mass3245.87
IUPAC Namemethyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
SMILESCCCCCCOc1ccc(COc2cc(COc3cc(COc4cc(OCc5cc(OCc6cc(OCc7ccc(OCCCCCC)cc7)c(OCc7ccc(OCCCCCC)cc7)c(OCc7ccc(OCCCCCC)cc7)c6)cc(OCc6cc(OCc7ccc(OCCCCCC)cc7)c(OCc7ccc(OCCCCCC)cc7)c(OCc7ccc(OCCCCCC)cc7)c6)c5)cc(C(=O)OC)c4)cc(OCc4cc(OCc5ccc(OCCCCCC)cc5)c(OCc5ccc(OCCCCCC)cc5)c(OCc5ccc(OCCCCCC)cc5)c4)c3)cc(OCc3ccc(OCCCCCC)cc3)c2OCc2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C206H260O32/c1-14-26-38-50-110-209-176-86-62-157(63-87-176)139-227-194-126-171(127-195(228-140-158-64-88-177(89-65-158)210-111-51-39-27-15-2)202(194)235-147-165-78-102-184(103-79-165)217-118-58-46-34-22-9)153-221-188-122-169(123-189(136-188)222-154-172-128-196(229-141-159-66-90-178(91-67-159)211-112-52-40-28-16-3)203(236-148-166-80-104-185(105-81-166)218-119-59-47-35-23-10)197(129-172)230-142-160-68-92-179(93-69-160)212-113-53-41-29-17-4)151-225-192-134-175(206(207)208-13)135-193(138-192)226-152-170-124-190(223-155-173-130-198(231-143-161-70-94-180(95-71-161)213-114-54-42-30-18-5)204(237-149-167-82-106-186(107-83-167)219-120-60-48-36-24-11)199(131-173)232-144-162-72-96-181(97-73-162)214-115-55-43-31-19-6)137-191(125-170)224-156-174-132-200(233-145-163-74-98-182(99-75-163)215-116-56-44-32-20-7)205(238-150-168-84-108-187(109-85-168)220-121-61-49-37-25-12)201(133-174)234-146-164-76-100-183(101-77-164)216-117-57-45-33-21-8/h62-109,122-138H,14-61,110-121,139-156H2,1-13H3
InChIKeyUJNZJVIFZXRARE-UHFFFAOYSA-N
XLogP53.40
TPSA303.20 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds127
Heavy Atoms238
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003248.31
LogP ≤ 553.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate with MolForge

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Related Compounds

methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate
CID 15233470
(4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate
CID 100914145
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102411642
methane;methyl acetate;methyl 4-[3,5-bis[[4-[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]benzoate;methyl 4-[3,5-bis[[4-[3,4-bis[[4-(4-dodecoxyphenyl)phenyl]methoxy]phenyl]phenyl]methoxy]phenyl]benzoate
CID 158797348
4-[[3,4,5-tris[[3,5-bis[(4-decylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzenethiol
CID 102291255
methyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate
CID 67826367
2-methoxyethyl 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate
CID 102089423
4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoic acid
CID 102089422
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate?
The IUPAC name of methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate (CID 102509272) is methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate.
What is the SMILES notation for methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate?
The canonical SMILES for methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate is CCCCCCOc1ccc(COc2cc(COc3cc(COc4cc(OCc5cc(OCc6cc(OCc7ccc(OCCCCCC)cc7)c(OCc7ccc(OCCCCCC)cc7)c(OCc7ccc(OCCCCCC)cc7)c6)cc(OCc6cc(OCc7ccc(OCCCCCC)cc7)c(OCc7ccc(OCCCCCC)cc7)c(OCc7ccc(OCCCCCC)cc7)c6)c5)cc(C(=O)OC)c4)cc(OCc4cc(OCc5ccc(OCCCCCC)cc5)c(OCc5ccc(OCCCCCC)cc5)c(OCc5ccc(OCCCCCC)cc5)c4)c3)cc(OCc3ccc(OCCCCCC)cc3)c2OCc2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate?
The InChIKey is UJNZJVIFZXRARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C206H260O32/c1-14-26-38-50-110-209-176-86-62-157(63-87-176)139-227-194-126-171(127-195(228-140-158-64-88-177(89-65-158)210-111-51-39-27-15-2)202(194)235-147-165-78-102-184(103-79-165)217-118-58-46-34-22-9)153-221-188-122-169(123-189(136-188)222-154-172-128-196(229-141-159-66-90-178(91-67-159)211-112-52-40-28-16-3)203(236-148-166-80-104-185(105-81-166)218-119-59-47-35-23-10)197(129-172)230-142-160-68-92-179(93-69-160)212-113-53-41-29-17-4)151-225-192-134-175(206(207)208-13)135-193(138-192)226-152-170-124-190(223-155-173-130-198(231-143-161-70-94-180(95-71-161)213-114-54-42-30-18-5)204(237-149-167-82-106-186(107-83-167)219-120-60-48-36-24-11)199(131-173)232-144-162-72-96-181(97-73-162)214-115-55-43-31-19-6)137-191(125-170)224-156-174-132-200(233-145-163-74-98-182(99-75-163)215-116-56-44-32-20-7)205(238-150-168-84-108-187(109-85-168)220-121-61-49-37-25-12)201(133-174)234-146-164-76-100-183(101-77-164)216-117-57-45-33-21-8/h62-109,122-138H,14-61,110-121,139-156H2,1-13H3.
What are the key properties of methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate?
methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate has a molecular weight of 3248.31 g/mol, XLogP of 53.40, 127 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate is sourced from PubChem (CID 102509272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).