(E)-3-[5-[(E)-3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl]prop-2-enoic acid

C25H19FO4 — CID 175386255

IUPAC(E)-3-[5-[(E)-3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2-c2cccc(F)c2)cc1/C=C/C(=O)O
InChIInChI=1S/C25H19FO4/c1-30-24-13-10-17(15-19(24)11-14-25(28)29)9-12-23(27)22-8-3-2-7-21(22)18-5-4-6-20(26)16-18/h2-16H,1H3,(H,28,29)/b12-9+,14-11+
InChIKeyFIMIZUGGLRCOJT-JZAGDRGGSA-N
MW402.42 g/mol
LogP5.50
Rot. Bonds7

About (E)-3-[5-[(E)-3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl]prop-2-enoic acid

(E)-3-[5-[(E)-3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl]prop-2-enoic acid (PubChem CID 175386255) has the molecular formula C25H19FO4 and a molecular weight of 402.42 g/mol. Its IUPAC name is (E)-3-[5-[(E)-3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(E)-3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl]prop-2-enoic acid
PubChem CID175386255
Molecular FormulaC25H19FO4
Molecular Weight402.42 g/mol
Exact Mass402.13
IUPAC Name(E)-3-[5-[(E)-3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2-c2cccc(F)c2)cc1/C=C/C(=O)O
InChIInChI=1S/C25H19FO4/c1-30-24-13-10-17(15-19(24)11-14-25(28)29)9-12-23(27)22-8-3-2-7-21(22)18-5-4-6-20(26)16-18/h2-16H,1H3,(H,28,29)/b12-9+,14-11+
InChIKeyFIMIZUGGLRCOJT-JZAGDRGGSA-N
XLogP5.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[(E)-3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl]prop-2-enoic acid with MolForge

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Related Compounds

5-[5-[3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentanoic acid
CID 175386257
(E)-1-[2-(3-fluorophenyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 118725316
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9033187
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 123194218
(E)-1,3-bis[2-[3-(3-phenylphenyl)phenyl]phenyl]prop-2-en-1-one
CID 102120513
1-(2,4-difluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 75849637
3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid
CID 3068102
1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 162367051
[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate
CID 6125226
(E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8826833
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate
CID 20998447

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(E)-3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(E)-3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl]prop-2-enoic acid (CID 175386255) is (E)-3-[5-[(E)-3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(E)-3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(E)-3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)c2ccccc2-c2cccc(F)c2)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-[(E)-3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl]prop-2-enoic acid?
The InChIKey is FIMIZUGGLRCOJT-JZAGDRGGSA-N. The full InChI is InChI=1S/C25H19FO4/c1-30-24-13-10-17(15-19(24)11-14-25(28)29)9-12-23(27)22-8-3-2-7-21(22)18-5-4-6-20(26)16-18/h2-16H,1H3,(H,28,29)/b12-9+,14-11+.
What are the key properties of (E)-3-[5-[(E)-3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl]prop-2-enoic acid?
(E)-3-[5-[(E)-3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl]prop-2-enoic acid has a molecular weight of 402.42 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(E)-3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 175386255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).