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

C17H11FN2O3 — CID 958220

IUPAC2-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H11FN2O3/c18-13-7-5-11(6-8-13)9-12(10-19)16(21)20-15-4-2-1-3-14(15)17(22)23/h1-9H,(H,20,21)(H,22,23)/b12-9+
InChIKeyGFNQCEKHRMMXHX-FMIVXFBMSA-N
MW310.28 g/mol
LogP3.07
Rot. Bonds4

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

2-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 958220) has the molecular formula C17H11FN2O3 and a molecular weight of 310.28 g/mol. Its IUPAC name is 2-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID958220
Molecular FormulaC17H11FN2O3
Molecular Weight310.28 g/mol
Exact Mass310.08
IUPAC Name2-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H11FN2O3/c18-13-7-5-11(6-8-13)9-12(10-19)16(21)20-15-4-2-1-3-14(15)17(22)23/h1-9H,(H,20,21)(H,22,23)/b12-9+
InChIKeyGFNQCEKHRMMXHX-FMIVXFBMSA-N
XLogP3.07
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(4-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005743
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 27129602
2-cyano-3-(4-fluorophenyl)-N'-phenylprop-2-enehydrazide
CID 126803275
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514
2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
CID 4673313
methyl 2-[[(Z)-2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]benzoate
CID 22302129
(Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 124661262
2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7028674
(E)-2-cyano-3-(4-hydroxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 7559871
2-[[(E)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 7320807
2-[[3-[3-(2-chlorobenzoyl)oxy-4-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 5004087
(Z)-2-cyano-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 2426715

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid (CID 958220) is 2-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid is N#C/C(=C\c1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is GFNQCEKHRMMXHX-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H11FN2O3/c18-13-7-5-11(6-8-13)9-12(10-19)16(21)20-15-4-2-1-3-14(15)17(22)23/h1-9H,(H,20,21)(H,22,23)/b12-9+.
What are the key properties of 2-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid?
2-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 310.28 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 958220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).