[4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate

C27H24O8 — CID 6125448

IUPAC[4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1
InChIInChI=1S/C27H24O8/c1-31-23-15-20(16-24(32-2)25(23)33-3)27(30)35-21-12-10-18(11-13-21)22(28)14-7-17-5-8-19(9-6-17)26(29)34-4/h5-16H,1-4H3/b14-7+
InChIKeyRSVJJLFWXXPDQB-VGOFMYFVSA-N
MW476.48 g/mol
LogP4.61
Rot. Bonds9

About [4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate

[4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 6125448) has the molecular formula C27H24O8 and a molecular weight of 476.48 g/mol. Its IUPAC name is [4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID6125448
Molecular FormulaC27H24O8
Molecular Weight476.48 g/mol
Exact Mass476.15
IUPAC Name[4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1
InChIInChI=1S/C27H24O8/c1-31-23-15-20(16-24(32-2)25(23)33-3)27(30)35-21-12-10-18(11-13-21)22(28)14-7-17-5-8-19(9-6-17)26(29)34-4/h5-16H,1-4H3/b14-7+
InChIKeyRSVJJLFWXXPDQB-VGOFMYFVSA-N
XLogP4.61
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6125059
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
(4-formylphenyl) 3,4,5-trimethoxybenzoate
CID 780699
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6124891
(E)-3-(4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379234
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6125159
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3558585
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6125806

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate (CID 6125448) is [4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate is COC(=O)c1ccc(/C=C/C(=O)c2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is RSVJJLFWXXPDQB-VGOFMYFVSA-N. The full InChI is InChI=1S/C27H24O8/c1-31-23-15-20(16-24(32-2)25(23)33-3)27(30)35-21-12-10-18(11-13-21)22(28)14-7-17-5-8-19(9-6-17)26(29)34-4/h5-16H,1-4H3/b14-7+.
What are the key properties of [4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate?
[4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 476.48 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 6125448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).