(E)-3-[4-chloro-3-[(2-fluoro-5-phenylbenzoyl)amino]phenyl]prop-2-enoic acid

C22H15ClFNO3 — CID 15945854

IUPAC(E)-3-[4-chloro-3-[(2-fluoro-5-phenylbenzoyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cl)c(NC(=O)c2cc(-c3ccccc3)ccc2F)c1
InChIInChI=1S/C22H15ClFNO3/c23-18-9-6-14(7-11-21(26)27)12-20(18)25-22(28)17-13-16(8-10-19(17)24)15-4-2-1-3-5-15/h1-13H,(H,25,28)(H,26,27)/b11-7+
InChIKeySXQURVJWNFTSRX-YRNVUSSQSA-N
MW395.82 g/mol
LogP5.50
Rot. Bonds5

About (E)-3-[4-chloro-3-[(2-fluoro-5-phenylbenzoyl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-chloro-3-[(2-fluoro-5-phenylbenzoyl)amino]phenyl]prop-2-enoic acid (PubChem CID 15945854) has the molecular formula C22H15ClFNO3 and a molecular weight of 395.82 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-[(2-fluoro-5-phenylbenzoyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-[(2-fluoro-5-phenylbenzoyl)amino]phenyl]prop-2-enoic acid
PubChem CID15945854
Molecular FormulaC22H15ClFNO3
Molecular Weight395.82 g/mol
Exact Mass395.07
IUPAC Name(E)-3-[4-chloro-3-[(2-fluoro-5-phenylbenzoyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cl)c(NC(=O)c2cc(-c3ccccc3)ccc2F)c1
InChIInChI=1S/C22H15ClFNO3/c23-18-9-6-14(7-11-21(26)27)12-20(18)25-22(28)17-13-16(8-10-19(17)24)15-4-2-1-3-5-15/h1-13H,(H,25,28)(H,26,27)/b11-7+
InChIKeySXQURVJWNFTSRX-YRNVUSSQSA-N
XLogP5.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.82
LogP ≤ 55.50
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

(E)-3-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]prop-2-enoic acid
CID 91688659
3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid
CID 76907482
(E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid
CID 91682890
2-chloro-N-(2-fluoro-4,5-dimethoxyphenyl)-5-phenylbenzamide
CID 99087184
2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid
CID 69331362
(E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid
CID 43411613
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid
CID 67342565
N-(2-chloro-5-fluorophenyl)-2-fluorobenzamide
CID 113231148
(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 94231056
N-(2,5-dichlorophenyl)-2-oxo-6-(4-phenylphenyl)-1H-pyridine-3-carboxamide
CID 66497969
2-[(2,4-dichlorobenzoyl)amino]-5-(3-phenylphenyl)benzoic acid
CID 10183146
5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid
CID 66680842

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-[(2-fluoro-5-phenylbenzoyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-chloro-3-[(2-fluoro-5-phenylbenzoyl)amino]phenyl]prop-2-enoic acid (CID 15945854) is (E)-3-[4-chloro-3-[(2-fluoro-5-phenylbenzoyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-chloro-3-[(2-fluoro-5-phenylbenzoyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-chloro-3-[(2-fluoro-5-phenylbenzoyl)amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cl)c(NC(=O)c2cc(-c3ccccc3)ccc2F)c1.
What is the InChIKey of (E)-3-[4-chloro-3-[(2-fluoro-5-phenylbenzoyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is SXQURVJWNFTSRX-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H15ClFNO3/c23-18-9-6-14(7-11-21(26)27)12-20(18)25-22(28)17-13-16(8-10-19(17)24)15-4-2-1-3-5-15/h1-13H,(H,25,28)(H,26,27)/b11-7+.
What are the key properties of (E)-3-[4-chloro-3-[(2-fluoro-5-phenylbenzoyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-chloro-3-[(2-fluoro-5-phenylbenzoyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 395.82 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-[(2-fluoro-5-phenylbenzoyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 15945854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).