4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid

C17H14FNO3 — CID 17171986

IUPAC4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
SMILESO=C(/C=C/c1ccc(F)cc1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H14FNO3/c18-15-8-3-12(4-9-15)5-10-16(20)19-11-13-1-6-14(7-2-13)17(21)22/h1-10H,11H2,(H,19,20)(H,21,22)/b10-5+
InChIKeyMUACACXTTMCVAV-BJMVGYQFSA-N
MW299.30 g/mol
LogP2.85
Rot. Bonds5

About 4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid

4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid (PubChem CID 17171986) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is 4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
PubChem CID17171986
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
SMILESO=C(/C=C/c1ccc(F)cc1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H14FNO3/c18-15-8-3-12(4-9-15)5-10-16(20)19-11-13-1-6-14(7-2-13)17(21)22/h1-10H,11H2,(H,19,20)(H,21,22)/b10-5+
InChIKeyMUACACXTTMCVAV-BJMVGYQFSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 868947
N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 5049384
(E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 711811
(E)-3-[4-(cyanomethoxy)phenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 26796222
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 123282464
4-[[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]methyl]benzoic acid
CID 28688701
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
(E)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 790889
N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 44594108
(E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide
CID 59475037
(E)-3-(4-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]prop-2-enamide
CID 95279011
4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid
CID 67079345

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid (CID 17171986) is 4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid is O=C(/C=C/c1ccc(F)cc1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid?
The InChIKey is MUACACXTTMCVAV-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H14FNO3/c18-15-8-3-12(4-9-15)5-10-16(20)19-11-13-1-6-14(7-2-13)17(21)22/h1-10H,11H2,(H,19,20)(H,21,22)/b10-5+.
What are the key properties of 4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid?
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid has a molecular weight of 299.30 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 17171986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).