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

C25H21BrO6 — CID 6125805

IUPAC[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2ccc(OC(=O)c3ccc(Br)cc3)c(OC)c2)c1
InChIInChI=1S/C25H21BrO6/c1-29-19-10-13-22(30-2)20(15-19)21(27)11-4-16-5-12-23(24(14-16)31-3)32-25(28)17-6-8-18(26)9-7-17/h4-15H,1-3H3/b11-4+
InChIKeyOEXIQSRFNSZJDC-NYYWCZLTSA-N
MW497.34 g/mol
LogP5.59
Rot. Bonds8

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

[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate (PubChem CID 6125805) has the molecular formula C25H21BrO6 and a molecular weight of 497.34 g/mol. Its IUPAC name is [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate
PubChem CID6125805
Molecular FormulaC25H21BrO6
Molecular Weight497.34 g/mol
Exact Mass496.05
IUPAC Name[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2ccc(OC(=O)c3ccc(Br)cc3)c(OC)c2)c1
InChIInChI=1S/C25H21BrO6/c1-29-19-10-13-22(30-2)20(15-19)21(27)11-4-16-5-12-23(24(14-16)31-3)32-25(28)17-6-8-18(26)9-7-17/h4-15H,1-3H3/b11-4+
InChIKeyOEXIQSRFNSZJDC-NYYWCZLTSA-N
XLogP5.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.34
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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] 3,4-dimethoxybenzoate
CID 6125451
[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
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6267532
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 6125386
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 6267354
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 4636794
(E)-1-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 7515329
[2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate
CID 3721113
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124253
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 7710047
[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 7710037

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate?
The IUPAC name of [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate (CID 6125805) is [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate is COc1ccc(OC)c(C(=O)/C=C/c2ccc(OC(=O)c3ccc(Br)cc3)c(OC)c2)c1.
What is the InChIKey of [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate?
The InChIKey is OEXIQSRFNSZJDC-NYYWCZLTSA-N. The full InChI is InChI=1S/C25H21BrO6/c1-29-19-10-13-22(30-2)20(15-19)21(27)11-4-16-5-12-23(24(14-16)31-3)32-25(28)17-6-8-18(26)9-7-17/h4-15H,1-3H3/b11-4+.
What are the key properties of [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate?
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate has a molecular weight of 497.34 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate is sourced from PubChem (CID 6125805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).