4-(2,4-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid

C22H15F2NO3 — CID 67343940

IUPAC4-(2,4-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccccc1)Nc1cc(-c2ccc(F)cc2F)ccc1C(=O)O
InChIInChI=1S/C22H15F2NO3/c23-16-8-10-17(19(24)13-16)15-7-9-18(22(27)28)20(12-15)25-21(26)11-6-14-4-2-1-3-5-14/h1-13H,(H,25,26)(H,27,28)/b11-6+
InChIKeyYBZAZTJAXGUFNW-IZZDOVSWSA-N
MW379.36 g/mol
LogP4.98
Rot. Bonds5

About 4-(2,4-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid

4-(2,4-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid (PubChem CID 67343940) has the molecular formula C22H15F2NO3 and a molecular weight of 379.36 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
PubChem CID67343940
Molecular FormulaC22H15F2NO3
Molecular Weight379.36 g/mol
Exact Mass379.10
IUPAC Name4-(2,4-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccccc1)Nc1cc(-c2ccc(F)cc2F)ccc1C(=O)O
InChIInChI=1S/C22H15F2NO3/c23-16-8-10-17(19(24)13-16)15-7-9-18(22(27)28)20(12-15)25-21(26)11-6-14-4-2-1-3-5-14/h1-13H,(H,25,26)(H,27,28)/b11-6+
InChIKeyYBZAZTJAXGUFNW-IZZDOVSWSA-N
XLogP4.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 54.98
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

2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid
CID 67342565
4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164612116
(E)-3-phenyl-N-(2,3,5-trifluorophenyl)prop-2-enamide
CID 101479508
[4-(2,4-difluorophenyl)-2-[(2,4-difluorophenyl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate
CID 77461041
2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 22724720
5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 23292129
N-(2-bromo-4-fluorophenyl)-3-phenylprop-2-enamide
CID 74868716
4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 67343027
2-[(2,4-difluorobenzoyl)amino]-4-phenylbenzoic acid
CID 67343264
5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid
CID 66680842
2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid
CID 69331362
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid
CID 67344097

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-(2,4-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid (CID 67343940) is 4-(2,4-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-(2,4-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-(2,4-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccccc1)Nc1cc(-c2ccc(F)cc2F)ccc1C(=O)O.
What is the InChIKey of 4-(2,4-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
The InChIKey is YBZAZTJAXGUFNW-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H15F2NO3/c23-16-8-10-17(19(24)13-16)15-7-9-18(22(27)28)20(12-15)25-21(26)11-6-14-4-2-1-3-5-14/h1-13H,(H,25,26)(H,27,28)/b11-6+.
What are the key properties of 4-(2,4-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
4-(2,4-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid has a molecular weight of 379.36 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 67343940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).