4-chloro-2-fluoro-N-[2-methoxy-5-[3-(2-methylpropoxy)propanoylamino]phenyl]benzamide

C21H24ClFN2O4 — CID 55889049

IUPAC4-chloro-2-fluoro-N-[2-methoxy-5-[3-(2-methylpropoxy)propanoylamino]phenyl]benzamide
SMILESCOc1ccc(NC(=O)CCOCC(C)C)cc1NC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C21H24ClFN2O4/c1-13(2)12-29-9-8-20(26)24-15-5-7-19(28-3)18(11-15)25-21(27)16-6-4-14(22)10-17(16)23/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyOATXLRBHPWEJFV-UHFFFAOYSA-N
MW422.88 g/mol
LogP4.74
Rot. Bonds9

About 4-chloro-2-fluoro-N-[2-methoxy-5-[3-(2-methylpropoxy)propanoylamino]phenyl]benzamide

4-chloro-2-fluoro-N-[2-methoxy-5-[3-(2-methylpropoxy)propanoylamino]phenyl]benzamide (PubChem CID 55889049) has the molecular formula C21H24ClFN2O4 and a molecular weight of 422.88 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[2-methoxy-5-[3-(2-methylpropoxy)propanoylamino]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[2-methoxy-5-[3-(2-methylpropoxy)propanoylamino]phenyl]benzamide
PubChem CID55889049
Molecular FormulaC21H24ClFN2O4
Molecular Weight422.88 g/mol
Exact Mass422.14
IUPAC Name4-chloro-2-fluoro-N-[2-methoxy-5-[3-(2-methylpropoxy)propanoylamino]phenyl]benzamide
SMILESCOc1ccc(NC(=O)CCOCC(C)C)cc1NC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C21H24ClFN2O4/c1-13(2)12-29-9-8-20(26)24-15-5-7-19(28-3)18(11-15)25-21(27)16-6-4-14(22)10-17(16)23/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyOATXLRBHPWEJFV-UHFFFAOYSA-N
XLogP4.74
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 54.74
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
4-chloro-2-fluoro-N-[2-methoxy-5-(4-phenoxybutanoylamino)phenyl]benzamide
CID 55890069
4-chloro-N-[5-(3-cyclopentylpropanoylamino)-2-methoxyphenyl]-2-fluorobenzamide
CID 55890068
N-[5-[(2-benzamidoacetyl)amino]-2-methoxyphenyl]-4-chloro-2-fluorobenzamide
CID 55945079
4-chloro-2-fluoro-N-[5-[(2-hydroxybenzoyl)amino]-2-methoxyphenyl]benzamide
CID 52701764
4-chloro-N-[5-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-methoxyphenyl]-2-fluorobenzamide
CID 55890330
4-chloro-N-[5-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-methoxyphenyl]-2-fluorobenzamide
CID 55945591
4-chloro-2-fluoro-N-[2-methoxy-5-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]benzamide
CID 55888660
N-[3-[(4-chloro-2-fluorobenzoyl)amino]-4-methoxyphenyl]-3-fluoro-4-methylbenzamide
CID 52701788
N-[3-[(4-chloro-2-fluorobenzoyl)amino]-4-methoxyphenyl]-1H-pyrazole-5-carboxamide
CID 47063466
N-(5-chloro-2-methoxyphenyl)-2-fluoro-4-methylbenzamide
CID 79770618
4-bromo-N-(5-chloro-2-methoxyphenyl)-2-fluorobenzamide
CID 26688337

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[2-methoxy-5-[3-(2-methylpropoxy)propanoylamino]phenyl]benzamide?
The IUPAC name of 4-chloro-2-fluoro-N-[2-methoxy-5-[3-(2-methylpropoxy)propanoylamino]phenyl]benzamide (CID 55889049) is 4-chloro-2-fluoro-N-[2-methoxy-5-[3-(2-methylpropoxy)propanoylamino]phenyl]benzamide.
What is the SMILES notation for 4-chloro-2-fluoro-N-[2-methoxy-5-[3-(2-methylpropoxy)propanoylamino]phenyl]benzamide?
The canonical SMILES for 4-chloro-2-fluoro-N-[2-methoxy-5-[3-(2-methylpropoxy)propanoylamino]phenyl]benzamide is COc1ccc(NC(=O)CCOCC(C)C)cc1NC(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-N-[2-methoxy-5-[3-(2-methylpropoxy)propanoylamino]phenyl]benzamide?
The InChIKey is OATXLRBHPWEJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O4/c1-13(2)12-29-9-8-20(26)24-15-5-7-19(28-3)18(11-15)25-21(27)16-6-4-14(22)10-17(16)23/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of 4-chloro-2-fluoro-N-[2-methoxy-5-[3-(2-methylpropoxy)propanoylamino]phenyl]benzamide?
4-chloro-2-fluoro-N-[2-methoxy-5-[3-(2-methylpropoxy)propanoylamino]phenyl]benzamide has a molecular weight of 422.88 g/mol, XLogP of 4.74, 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-[3-(2-methylpropoxy)propanoylamino]phenyl]benzamide is sourced from PubChem (CID 55889049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).