2-[(4-fluoro-3-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropanoic acid

C20H22FNO3 — CID 167877093

IUPAC2-[(4-fluoro-3-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropanoic acid
SMILESC=CCN(Cc1ccc(F)c(OC)c1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22FNO3/c1-3-11-22(14-16-9-10-17(21)19(13-16)25-2)18(20(23)24)12-15-7-5-4-6-8-15/h3-10,13,18H,1,11-12,14H2,2H3,(H,23,24)
InChIKeyQWKNMLNCHGSHQL-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.52
Rot. Bonds9

About 2-[(4-fluoro-3-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropanoic acid

2-[(4-fluoro-3-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropanoic acid (PubChem CID 167877093) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(4-fluoro-3-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropanoic acid
PubChem CID167877093
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name2-[(4-fluoro-3-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropanoic acid
SMILESC=CCN(Cc1ccc(F)c(OC)c1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22FNO3/c1-3-11-22(14-16-9-10-17(21)19(13-16)25-2)18(20(23)24)12-15-7-5-4-6-8-15/h3-10,13,18H,1,11-12,14H2,2H3,(H,23,24)
InChIKeyQWKNMLNCHGSHQL-UHFFFAOYSA-N
XLogP3.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-fluoro-3-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 125443485
4-[benzyl(prop-2-enyl)amino]-2-methyl-5-phenylpent-1-en-3-one
CID 134887103
2-methoxyethyl (2R)-2-[bis(prop-2-enyl)amino]-3-phenylpropanoate
CID 5325992
2-[benzyl(prop-2-enyl)amino]propanoic acid
CID 119134454
2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid
CID 22065908
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid
CID 146659614
prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate
CID 86226011
2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid
CID 174675777
methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate
CID 59990290
phenyl N-[(3,4-dimethoxyphenyl)methyl]-N-prop-2-enylcarbamate
CID 3814252
2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid
CID 67640387

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(4-fluoro-3-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropanoic acid (CID 167877093) is 2-[(4-fluoro-3-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(4-fluoro-3-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(4-fluoro-3-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropanoic acid is C=CCN(Cc1ccc(F)c(OC)c1)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(4-fluoro-3-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropanoic acid?
The InChIKey is QWKNMLNCHGSHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-3-11-22(14-16-9-10-17(21)19(13-16)25-2)18(20(23)24)12-15-7-5-4-6-8-15/h3-10,13,18H,1,11-12,14H2,2H3,(H,23,24).
What are the key properties of 2-[(4-fluoro-3-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropanoic acid?
2-[(4-fluoro-3-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropanoic acid has a molecular weight of 343.40 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 167877093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).