tris[[3,5-bis[[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methoxy]phenyl]methyl] benzene-1,3,5-tricarboxylate

C138H132O30 — CID 102253111

IUPACtris[[3,5-bis[[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methoxy]phenyl]methyl] benzene-1,3,5-tricarboxylate
SMILESCOc1cc(/C=C/c2ccc(COc3cc(COC(=O)c4cc(C(=O)OCc5cc(OCc6ccc(/C=C/c7cc(OC)c(OC)c(OC)c7)cc6)cc(OCc6ccc(/C=C/c7cc(OC)c(OC)c(OC)c7)cc6)c5)cc(C(=O)OCc5cc(OCc6ccc(/C=C/c7cc(OC)c(OC)c(OC)c7)cc6)cc(OCc6ccc(/C=C/c7cc(OC)c(OC)c(OC)c7)cc6)c5)c4)cc(OCc4ccc(/C=C/c5cc(OC)c(OC)c(OC)c5)cc4)c3)cc2)cc(OC)c1OC
InChIInChI=1S/C138H132O30/c1-142-118-61-100(62-119(143-2)130(118)154-13)49-31-88-19-37-94(38-20-88)79-160-112-55-106(56-113(76-112)161-80-95-39-21-89(22-40-95)32-50-101-63-120(144-3)131(155-14)121(64-101)145-4)85-166-136(139)109-73-110(137(140)167-86-107-57-114(162-81-96-41-23-90(24-42-96)33-51-102-65-122(146-5)132(156-15)123(66-102)147-6)77-115(58-107)163-82-97-43-25-91(26-44-97)34-52-103-67-124(148-7)133(157-16)125(68-103)149-8)75-111(74-109)138(141)168-87-108-59-116(164-83-98-45-27-92(28-46-98)35-53-104-69-126(150-9)134(158-17)127(70-104)151-10)78-117(60-108)165-84-99-47-29-93(30-48-99)36-54-105-71-128(152-11)135(159-18)129(72-105)153-12/h19-78H,79-87H2,1-18H3/b49-31+,50-32+,51-33+,52-34+,53-35+,54-36+
InChIKeyMDJAHJUFPNFGBE-BUYTZAETSA-N
MW2270.54 g/mol
LogP28.41
Rot. Bonds57

About tris[[3,5-bis[[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methoxy]phenyl]methyl] benzene-1,3,5-tricarboxylate

tris[[3,5-bis[[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methoxy]phenyl]methyl] benzene-1,3,5-tricarboxylate (PubChem CID 102253111) has the molecular formula C138H132O30 and a molecular weight of 2270.54 g/mol. Its IUPAC name is tris[[3,5-bis[[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methoxy]phenyl]methyl] benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris[[3,5-bis[[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methoxy]phenyl]methyl] benzene-1,3,5-tricarboxylate
PubChem CID102253111
Molecular FormulaC138H132O30
Molecular Weight2270.54 g/mol
Exact Mass2268.88
IUPAC Nametris[[3,5-bis[[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methoxy]phenyl]methyl] benzene-1,3,5-tricarboxylate
SMILESCOc1cc(/C=C/c2ccc(COc3cc(COC(=O)c4cc(C(=O)OCc5cc(OCc6ccc(/C=C/c7cc(OC)c(OC)c(OC)c7)cc6)cc(OCc6ccc(/C=C/c7cc(OC)c(OC)c(OC)c7)cc6)c5)cc(C(=O)OCc5cc(OCc6ccc(/C=C/c7cc(OC)c(OC)c(OC)c7)cc6)cc(OCc6ccc(/C=C/c7cc(OC)c(OC)c(OC)c7)cc6)c5)c4)cc(OCc4ccc(/C=C/c5cc(OC)c(OC)c(OC)c5)cc4)c3)cc2)cc(OC)c1OC
InChIInChI=1S/C138H132O30/c1-142-118-61-100(62-119(143-2)130(118)154-13)49-31-88-19-37-94(38-20-88)79-160-112-55-106(56-113(76-112)161-80-95-39-21-89(22-40-95)32-50-101-63-120(144-3)131(155-14)121(64-101)145-4)85-166-136(139)109-73-110(137(140)167-86-107-57-114(162-81-96-41-23-90(24-42-96)33-51-102-65-122(146-5)132(156-15)123(66-102)147-6)77-115(58-107)163-82-97-43-25-91(26-44-97)34-52-103-67-124(148-7)133(157-16)125(68-103)149-8)75-111(74-109)138(141)168-87-108-59-116(164-83-98-45-27-92(28-46-98)35-53-104-69-126(150-9)134(158-17)127(70-104)151-10)78-117(60-108)165-84-99-47-29-93(30-48-99)36-54-105-71-128(152-11)135(159-18)129(72-105)153-12/h19-78H,79-87H2,1-18H3/b49-31+,50-32+,51-33+,52-34+,53-35+,54-36+
InChIKeyMDJAHJUFPNFGBE-BUYTZAETSA-N
XLogP28.41
TPSA300.42 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds57
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002270.54
LogP ≤ 528.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5-trimethoxyphenyl)methyl 4-(phenoxymethyl)benzoate
CID 9095553
N-hydroxy-4-[[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]methyl]benzamide
CID 175347350
(3,4,5-trimethoxyphenyl)methyl 3,5-dimethylbenzoate
CID 18154749
N-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide
CID 66893923
2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid
CID 176907777
5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 102253112
octapotassium;4-[[3-[[3-[(Z)-2-[3,5-bis[[3,5-bis[(4-carboxylatophenyl)methoxy]phenyl]methoxy]phenyl]ethenyl]-5-[[3,5-bis[(4-carboxylatophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxylatophenyl)methoxy]phenoxy]methyl]benzoate
CID 101223324
(3,4,5-trimethoxyphenyl)methyl 3,4-diethoxybenzoate
CID 9095626
(3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate
CID 9244590
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
(3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate
CID 18150581

Frequently Asked Questions

What is the IUPAC name of tris[[3,5-bis[[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methoxy]phenyl]methyl] benzene-1,3,5-tricarboxylate?
The IUPAC name of tris[[3,5-bis[[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methoxy]phenyl]methyl] benzene-1,3,5-tricarboxylate (CID 102253111) is tris[[3,5-bis[[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methoxy]phenyl]methyl] benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris[[3,5-bis[[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methoxy]phenyl]methyl] benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris[[3,5-bis[[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methoxy]phenyl]methyl] benzene-1,3,5-tricarboxylate is COc1cc(/C=C/c2ccc(COc3cc(COC(=O)c4cc(C(=O)OCc5cc(OCc6ccc(/C=C/c7cc(OC)c(OC)c(OC)c7)cc6)cc(OCc6ccc(/C=C/c7cc(OC)c(OC)c(OC)c7)cc6)c5)cc(C(=O)OCc5cc(OCc6ccc(/C=C/c7cc(OC)c(OC)c(OC)c7)cc6)cc(OCc6ccc(/C=C/c7cc(OC)c(OC)c(OC)c7)cc6)c5)c4)cc(OCc4ccc(/C=C/c5cc(OC)c(OC)c(OC)c5)cc4)c3)cc2)cc(OC)c1OC.
What is the InChIKey of tris[[3,5-bis[[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methoxy]phenyl]methyl] benzene-1,3,5-tricarboxylate?
The InChIKey is MDJAHJUFPNFGBE-BUYTZAETSA-N. The full InChI is InChI=1S/C138H132O30/c1-142-118-61-100(62-119(143-2)130(118)154-13)49-31-88-19-37-94(38-20-88)79-160-112-55-106(56-113(76-112)161-80-95-39-21-89(22-40-95)32-50-101-63-120(144-3)131(155-14)121(64-101)145-4)85-166-136(139)109-73-110(137(140)167-86-107-57-114(162-81-96-41-23-90(24-42-96)33-51-102-65-122(146-5)132(156-15)123(66-102)147-6)77-115(58-107)163-82-97-43-25-91(26-44-97)34-52-103-67-124(148-7)133(157-16)125(68-103)149-8)75-111(74-109)138(141)168-87-108-59-116(164-83-98-45-27-92(28-46-98)35-53-104-69-126(150-9)134(158-17)127(70-104)151-10)78-117(60-108)165-84-99-47-29-93(30-48-99)36-54-105-71-128(152-11)135(159-18)129(72-105)153-12/h19-78H,79-87H2,1-18H3/b49-31+,50-32+,51-33+,52-34+,53-35+,54-36+.
What are the key properties of tris[[3,5-bis[[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methoxy]phenyl]methyl] benzene-1,3,5-tricarboxylate?
tris[[3,5-bis[[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methoxy]phenyl]methyl] benzene-1,3,5-tricarboxylate has a molecular weight of 2270.54 g/mol, XLogP of 28.41, 57 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[3,5-bis[[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methoxy]phenyl]methyl] benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 102253111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).