4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide

C22H15ClFNO2 — CID 177378529

IUPAC4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide
SMILESO=C(/C=C/c1ccc(F)cc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H15ClFNO2/c23-18-9-7-16(8-10-18)22(27)25-20-3-1-2-17(14-20)21(26)13-6-15-4-11-19(24)12-5-15/h1-14H,(H,25,27)/b13-6+
InChIKeyCCCWBUURASCWHC-AWNIVKPZSA-N
MW379.82 g/mol
LogP5.63
Rot. Bonds5

About 4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide

4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide (PubChem CID 177378529) has the molecular formula C22H15ClFNO2 and a molecular weight of 379.82 g/mol. Its IUPAC name is 4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide
PubChem CID177378529
Molecular FormulaC22H15ClFNO2
Molecular Weight379.82 g/mol
Exact Mass379.08
IUPAC Name4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide
SMILESO=C(/C=C/c1ccc(F)cc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H15ClFNO2/c23-18-9-7-16(8-10-18)22(27)25-20-3-1-2-17(14-20)21(26)13-6-15-4-11-19(24)12-5-15/h1-14H,(H,25,27)/b13-6+
InChIKeyCCCWBUURASCWHC-AWNIVKPZSA-N
XLogP5.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.82
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 2832490
N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide
CID 21159287
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167994
N-(4-fluorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 26158897
(E)-3-(4-chlorophenyl)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one
CID 45028633
N-(3-chloro-4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 26166587
4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide
CID 3092314
N-(3-acetylphenyl)-4-chloro-2-[(4-fluorobenzoyl)amino]benzamide
CID 9095798
N-(4-chlorophenyl)-4-[(E)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]ethenyl]benzamide
CID 134119182
4-chloro-N-[3-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 78905806
N-(3-acetamidophenyl)-3-[(4-fluorobenzoyl)amino]benzamide
CID 39889179
N-[3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858697

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide (CID 177378529) is 4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide is O=C(/C=C/c1ccc(F)cc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide?
The InChIKey is CCCWBUURASCWHC-AWNIVKPZSA-N. The full InChI is InChI=1S/C22H15ClFNO2/c23-18-9-7-16(8-10-18)22(27)25-20-3-1-2-17(14-20)21(26)13-6-15-4-11-19(24)12-5-15/h1-14H,(H,25,27)/b13-6+.
What are the key properties of 4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide?
4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide has a molecular weight of 379.82 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide is sourced from PubChem (CID 177378529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).