4-chloro-2-fluoro-N-[2-methoxy-5-(4-phenoxybutanoylamino)phenyl]benzamide

C24H22ClFN2O4 — CID 55890069

IUPAC4-chloro-2-fluoro-N-[2-methoxy-5-(4-phenoxybutanoylamino)phenyl]benzamide
SMILESCOc1ccc(NC(=O)CCCOc2ccccc2)cc1NC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C24H22ClFN2O4/c1-31-22-12-10-17(27-23(29)8-5-13-32-18-6-3-2-4-7-18)15-21(22)28-24(30)19-11-9-16(25)14-20(19)26/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3,(H,27,29)(H,28,30)
InChIKeyBWJHJMFPWZYKFR-UHFFFAOYSA-N
MW456.90 g/mol
LogP5.54
Rot. Bonds9

About 4-chloro-2-fluoro-N-[2-methoxy-5-(4-phenoxybutanoylamino)phenyl]benzamide

4-chloro-2-fluoro-N-[2-methoxy-5-(4-phenoxybutanoylamino)phenyl]benzamide (PubChem CID 55890069) has the molecular formula C24H22ClFN2O4 and a molecular weight of 456.90 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[2-methoxy-5-(4-phenoxybutanoylamino)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[2-methoxy-5-(4-phenoxybutanoylamino)phenyl]benzamide
PubChem CID55890069
Molecular FormulaC24H22ClFN2O4
Molecular Weight456.90 g/mol
Exact Mass456.13
IUPAC Name4-chloro-2-fluoro-N-[2-methoxy-5-(4-phenoxybutanoylamino)phenyl]benzamide
SMILESCOc1ccc(NC(=O)CCCOc2ccccc2)cc1NC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C24H22ClFN2O4/c1-31-22-12-10-17(27-23(29)8-5-13-32-18-6-3-2-4-7-18)15-21(22)28-24(30)19-11-9-16(25)14-20(19)26/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3,(H,27,29)(H,28,30)
InChIKeyBWJHJMFPWZYKFR-UHFFFAOYSA-N
XLogP5.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.90
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-fluoro-N-[5-(hexanoylamino)-2-methoxyphenyl]benzamide
CID 55890582
N-[5-[(2-benzamidoacetyl)amino]-2-methoxyphenyl]-4-chloro-2-fluorobenzamide
CID 55945079
4-chloro-2-fluoro-N-[2-methoxy-5-[3-(2-methylpropoxy)propanoylamino]phenyl]benzamide
CID 55889049
4-chloro-2-fluoro-N-[5-[(2-hydroxybenzoyl)amino]-2-methoxyphenyl]benzamide
CID 52701764
4-chloro-N-[5-(3-cyclopentylpropanoylamino)-2-methoxyphenyl]-2-fluorobenzamide
CID 55890068
4-chloro-N-[5-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-methoxyphenyl]-2-fluorobenzamide
CID 55890330
N-[4-(5-chloro-2-methoxyanilino)phenyl]-3-phenoxypropanamide
CID 112987250
4-chloro-2-fluoro-N-[2-methoxy-5-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]benzamide
CID 55945590
N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-4-phenoxybutanamide
CID 4788551
N-[3-[(4-chloro-2-fluorobenzoyl)amino]-4-methoxyphenyl]-3-fluoro-4-methylbenzamide
CID 52701788
4-chloro-N-[5-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-methoxyphenyl]-2-fluorobenzamide
CID 55945591
N-(2-butoxy-5-methoxyphenyl)-4-chloro-2-fluorobenzamide
CID 35363899

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[2-methoxy-5-(4-phenoxybutanoylamino)phenyl]benzamide?
The IUPAC name of 4-chloro-2-fluoro-N-[2-methoxy-5-(4-phenoxybutanoylamino)phenyl]benzamide (CID 55890069) is 4-chloro-2-fluoro-N-[2-methoxy-5-(4-phenoxybutanoylamino)phenyl]benzamide.
What is the SMILES notation for 4-chloro-2-fluoro-N-[2-methoxy-5-(4-phenoxybutanoylamino)phenyl]benzamide?
The canonical SMILES for 4-chloro-2-fluoro-N-[2-methoxy-5-(4-phenoxybutanoylamino)phenyl]benzamide is COc1ccc(NC(=O)CCCOc2ccccc2)cc1NC(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-N-[2-methoxy-5-(4-phenoxybutanoylamino)phenyl]benzamide?
The InChIKey is BWJHJMFPWZYKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O4/c1-31-22-12-10-17(27-23(29)8-5-13-32-18-6-3-2-4-7-18)15-21(22)28-24(30)19-11-9-16(25)14-20(19)26/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3,(H,27,29)(H,28,30).
What are the key properties of 4-chloro-2-fluoro-N-[2-methoxy-5-(4-phenoxybutanoylamino)phenyl]benzamide?
4-chloro-2-fluoro-N-[2-methoxy-5-(4-phenoxybutanoylamino)phenyl]benzamide has a molecular weight of 456.90 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-[2-methoxy-5-(4-phenoxybutanoylamino)phenyl]benzamide is sourced from PubChem (CID 55890069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).