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

C264H340O28 — CID 158797348

IUPACmethane;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
SMILESC.C.CCCCCCCCCCCCOc1ccc(-c2ccc(COc3ccc(-c4ccc(COc5cc(OCc6ccc(-c7ccc(OCc8ccc(-c9ccc(OCCCCCCCCCCCC)cc9)cc8)c(OCc8ccc(-c9ccc(OCCCCCCCCCCCC)cc9)cc8)c7)cc6)cc(-c6ccc(C(=O)OC)cc6)c5)cc4)cc3OCc3ccc(-c4ccc(OCCCCCCCCCCCC)cc4)cc3)cc2)cc1.CCCCCCCCCCCCOc1ccc(COc2ccc(-c3ccc(COc4cc(OCc5ccc(-c6ccc(OCc7ccc(OCCCCCCCCCCCC)cc7)c(OCc7ccc(OCCCCCCCCCCCC)cc7)c6)cc5)cc(-c5ccc(C(=O)OC)cc5)c4)cc3)cc2OCc2ccc(OCCCCCCCCCCCC)cc2)cc1.COC(C)=O.COC(C)=O
InChIInChI=1S/C140H168O12.C116H152O12.2C3H6O2.2CH4/c1-6-10-14-18-22-26-30-34-38-42-94-143-130-84-74-119(75-85-130)115-58-46-111(47-59-115)105-149-136-92-82-127(100-138(136)151-107-113-50-62-117(63-51-113)121-78-88-132(89-79-121)145-96-44-40-36-32-28-24-20-16-12-8-3)123-66-54-109(55-67-123)103-147-134-98-129(125-70-72-126(73-71-125)140(141)142-5)99-135(102-134)148-104-110-56-68-124(69-57-110)128-83-93-137(150-106-112-48-60-116(61-49-112)120-76-86-131(87-77-120)144-95-43-39-35-31-27-23-19-15-11-7-2)139(101-128)152-108-114-52-64-118(65-53-114)122-80-90-133(91-81-122)146-97-45-41-37-33-29-25-21-17-13-9-4;1-6-10-14-18-22-26-30-34-38-42-78-119-106-68-50-95(51-69-106)89-125-112-76-66-103(84-114(112)127-91-97-54-72-108(73-55-97)121-80-44-40-36-32-28-24-20-16-12-8-3)99-58-46-93(47-59-99)87-123-110-82-105(101-62-64-102(65-63-101)116(117)118-5)83-111(86-110)124-88-94-48-60-100(61-49-94)104-67-77-113(126-90-96-52-70-107(71-53-96)120-79-43-39-35-31-27-23-19-15-11-7-2)115(85-104)128-92-98-56-74-109(75-57-98)122-81-45-41-37-33-29-25-21-17-13-9-4;2*1-3(4)5-2;;/h46-93,98-102H,6-45,94-97,103-108H2,1-5H3;46-77,82-86H,6-45,78-81,87-92H2,1-5H3;2*1-2H3;2*1H4
InChIKeyITAIWBUYAMGXML-UHFFFAOYSA-N
MW3961.60 g/mol
LogP74.59
Rot. Bonds144

About 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

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 (PubChem CID 158797348) has the molecular formula C264H340O28 and a molecular weight of 3961.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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
PubChem CID158797348
Molecular FormulaC264H340O28
Molecular Weight3961.60 g/mol
Exact Mass3958.52
IUPAC Namemethane;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
SMILESC.C.CCCCCCCCCCCCOc1ccc(-c2ccc(COc3ccc(-c4ccc(COc5cc(OCc6ccc(-c7ccc(OCc8ccc(-c9ccc(OCCCCCCCCCCCC)cc9)cc8)c(OCc8ccc(-c9ccc(OCCCCCCCCCCCC)cc9)cc8)c7)cc6)cc(-c6ccc(C(=O)OC)cc6)c5)cc4)cc3OCc3ccc(-c4ccc(OCCCCCCCCCCCC)cc4)cc3)cc2)cc1.CCCCCCCCCCCCOc1ccc(COc2ccc(-c3ccc(COc4cc(OCc5ccc(-c6ccc(OCc7ccc(OCCCCCCCCCCCC)cc7)c(OCc7ccc(OCCCCCCCCCCCC)cc7)c6)cc5)cc(-c5ccc(C(=O)OC)cc5)c4)cc3)cc2OCc2ccc(OCCCCCCCCCCCC)cc2)cc1.COC(C)=O.COC(C)=O
InChIInChI=1S/C140H168O12.C116H152O12.2C3H6O2.2CH4/c1-6-10-14-18-22-26-30-34-38-42-94-143-130-84-74-119(75-85-130)115-58-46-111(47-59-115)105-149-136-92-82-127(100-138(136)151-107-113-50-62-117(63-51-113)121-78-88-132(89-79-121)145-96-44-40-36-32-28-24-20-16-12-8-3)123-66-54-109(55-67-123)103-147-134-98-129(125-70-72-126(73-71-125)140(141)142-5)99-135(102-134)148-104-110-56-68-124(69-57-110)128-83-93-137(150-106-112-48-60-116(61-49-112)120-76-86-131(87-77-120)144-95-43-39-35-31-27-23-19-15-11-7-2)139(101-128)152-108-114-52-64-118(65-53-114)122-80-90-133(91-81-122)146-97-45-41-37-33-29-25-21-17-13-9-4;1-6-10-14-18-22-26-30-34-38-42-78-119-106-68-50-95(51-69-106)89-125-112-76-66-103(84-114(112)127-91-97-54-72-108(73-55-97)121-80-44-40-36-32-28-24-20-16-12-8-3)99-58-46-93(47-59-99)87-123-110-82-105(101-62-64-102(65-63-101)116(117)118-5)83-111(86-110)124-88-94-48-60-100(61-49-94)104-67-77-113(126-90-96-52-70-107(71-53-96)120-79-43-39-35-31-27-23-19-15-11-7-2)115(85-104)128-92-98-56-74-109(75-57-98)122-81-45-41-37-33-29-25-21-17-13-9-4;2*1-3(4)5-2;;/h46-93,98-102H,6-45,94-97,103-108H2,1-5H3;46-77,82-86H,6-45,78-81,87-92H2,1-5H3;2*1-2H3;2*1H4
InChIKeyITAIWBUYAMGXML-UHFFFAOYSA-N
XLogP74.59
TPSA289.80 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds144
Heavy Atoms292
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003961.60
LogP ≤ 574.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
methyl 4-[3,5-bis[[3,4-bis[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate
CID 59204228
methyl acetate;methyl 4-[3,5-bis[[4-[[3,4-bis[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate;icosahydrate
CID 160875940
methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102509272
2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102411642
methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate
CID 70012153
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CCCCCCCCCCCCOc1ccc(-c2ccc(COc3ccc(-c4ccc(COc5cc(OCc6ccc(-c7ccc(OCc8ccc(-c9ccc(OCCCCCCCCCCCC)cc9)cc8)c(OCc8ccc(-c9ccc(OCCCCCCCCCCCC)cc9)cc8)c7)cc6)cc(-c6ccc(C(=O)OC)cc6)c5)cc4)cc3OCc3ccc(-c4ccc(OCCCCCCCCCCCC)cc4)cc3)cc2)cc1.CCCCCCCCCCCCOc1ccc(COc2ccc(-c3ccc(COc4cc(OCc5ccc(-c6ccc(OCc7ccc(OCCCCCCCCCCCC)cc7)c(OCc7ccc(OCCCCCCCCCCCC)cc7)c6)cc5)cc(-c5ccc(C(=O)OC)cc5)c4)cc3)cc2OCc2ccc(OCCCCCCCCCCCC)cc2)cc1.COC(C)=O.COC(C)=O.
What is the InChIKey of 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?
The InChIKey is ITAIWBUYAMGXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C140H168O12.C116H152O12.2C3H6O2.2CH4/c1-6-10-14-18-22-26-30-34-38-42-94-143-130-84-74-119(75-85-130)115-58-46-111(47-59-115)105-149-136-92-82-127(100-138(136)151-107-113-50-62-117(63-51-113)121-78-88-132(89-79-121)145-96-44-40-36-32-28-24-20-16-12-8-3)123-66-54-109(55-67-123)103-147-134-98-129(125-70-72-126(73-71-125)140(141)142-5)99-135(102-134)148-104-110-56-68-124(69-57-110)128-83-93-137(150-106-112-48-60-116(61-49-112)120-76-86-131(87-77-120)144-95-43-39-35-31-27-23-19-15-11-7-2)139(101-128)152-108-114-52-64-118(65-53-114)122-80-90-133(91-81-122)146-97-45-41-37-33-29-25-21-17-13-9-4;1-6-10-14-18-22-26-30-34-38-42-78-119-106-68-50-95(51-69-106)89-125-112-76-66-103(84-114(112)127-91-97-54-72-108(73-55-97)121-80-44-40-36-32-28-24-20-16-12-8-3)99-58-46-93(47-59-99)87-123-110-82-105(101-62-64-102(65-63-101)116(117)118-5)83-111(86-110)124-88-94-48-60-100(61-49-94)104-67-77-113(126-90-96-52-70-107(71-53-96)120-79-43-39-35-31-27-23-19-15-11-7-2)115(85-104)128-92-98-56-74-109(75-57-98)122-81-45-41-37-33-29-25-21-17-13-9-4;2*1-3(4)5-2;;/h46-93,98-102H,6-45,94-97,103-108H2,1-5H3;46-77,82-86H,6-45,78-81,87-92H2,1-5H3;2*1-2H3;2*1H4.
What are the key properties of 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?
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 has a molecular weight of 3961.60 g/mol, XLogP of 74.59, 144 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158797348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).