[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate

C27H26O8 — CID 6125451

IUPAC[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2ccc(OC(=O)c3ccc(OC)c(OC)c3)c(OC)c2)c1
InChIInChI=1S/C27H26O8/c1-30-19-9-13-22(31-2)20(16-19)21(28)10-6-17-7-11-24(25(14-17)33-4)35-27(29)18-8-12-23(32-3)26(15-18)34-5/h6-16H,1-5H3/b10-6+
InChIKeyLFGSIHBWSHNPGV-UXBLZVDNSA-N
MW478.50 g/mol
LogP4.84
Rot. Bonds10

About [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate

[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate (PubChem CID 6125451) has the molecular formula C27H26O8 and a molecular weight of 478.50 g/mol. Its IUPAC name is [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
PubChem CID6125451
Molecular FormulaC27H26O8
Molecular Weight478.50 g/mol
Exact Mass478.16
IUPAC Name[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2ccc(OC(=O)c3ccc(OC)c(OC)c3)c(OC)c2)c1
InChIInChI=1S/C27H26O8/c1-30-19-9-13-22(31-2)20(16-19)21(28)10-6-17-7-11-24(25(14-17)33-4)35-27(29)18-8-12-23(32-3)26(15-18)34-5/h6-16H,1-5H3/b10-6+
InChIKeyLFGSIHBWSHNPGV-UXBLZVDNSA-N
XLogP4.84
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.84
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-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate
CID 6125805
[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6124128
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate
CID 5108538
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 6267354
[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 7710037
[2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate
CID 2919124
(E)-1-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 7515329
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 7710047
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 4636794
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5089620
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6267532
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
CID 6124819

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate (CID 6125451) is [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate is COc1ccc(OC)c(C(=O)/C=C/c2ccc(OC(=O)c3ccc(OC)c(OC)c3)c(OC)c2)c1.
What is the InChIKey of [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The InChIKey is LFGSIHBWSHNPGV-UXBLZVDNSA-N. The full InChI is InChI=1S/C27H26O8/c1-30-19-9-13-22(31-2)20(16-19)21(28)10-6-17-7-11-24(25(14-17)33-4)35-27(29)18-8-12-23(32-3)26(15-18)34-5/h6-16H,1-5H3/b10-6+.
What are the key properties of [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate has a molecular weight of 478.50 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 6125451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).