[2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate

C24H19FO4 — CID 3721113

IUPAC[2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C)cc2C(=O)C=Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H19FO4/c1-16-3-14-23(29-24(27)18-7-11-20(28-2)12-8-18)21(15-16)22(26)13-6-17-4-9-19(25)10-5-17/h3-15H,1-2H3
InChIKeyZAGFEZPJFLCWKF-UHFFFAOYSA-N
MW390.41 g/mol
LogP5.26
Rot. Bonds6

About [2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate

[2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate (PubChem CID 3721113) has the molecular formula C24H19FO4 and a molecular weight of 390.41 g/mol. Its IUPAC name is [2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate
PubChem CID3721113
Molecular FormulaC24H19FO4
Molecular Weight390.41 g/mol
Exact Mass390.13
IUPAC Name[2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C)cc2C(=O)C=Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H19FO4/c1-16-3-14-23(29-24(27)18-7-11-20(28-2)12-8-18)21(15-16)22(26)13-6-17-4-9-19(25)10-5-17/h3-15H,1-2H3
InChIKeyZAGFEZPJFLCWKF-UHFFFAOYSA-N
XLogP5.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.41
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate
CID 5108538
[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 7710037
(Z)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 99770832
[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-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 7710062
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3558585
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6125451
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124253
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-[hydroxy(oxido)amino]benzoate
CID 163182263
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
3-(4-methoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 3441199

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate?
The IUPAC name of [2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate (CID 3721113) is [2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate?
The canonical SMILES for [2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C)cc2C(=O)C=Cc2ccc(F)cc2)cc1.
What is the InChIKey of [2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate?
The InChIKey is ZAGFEZPJFLCWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FO4/c1-16-3-14-23(29-24(27)18-7-11-20(28-2)12-8-18)21(15-16)22(26)13-6-17-4-9-19(25)10-5-17/h3-15H,1-2H3.
What are the key properties of [2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate?
[2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate has a molecular weight of 390.41 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate is sourced from PubChem (CID 3721113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).