7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide

C26H23ClN2O4 — CID 118514377

IUPAC7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(c1ccc(Cl)cc1)c1cccc2c1oc(=O)n2C(=O)NCCCCCc1ccccc1
InChIInChI=1S/C26H23ClN2O4/c27-20-15-13-19(14-16-20)23(30)21-11-7-12-22-24(21)33-26(32)29(22)25(31)28-17-6-2-5-10-18-8-3-1-4-9-18/h1,3-4,7-9,11-16H,2,5-6,10,17H2,(H,28,31)
InChIKeyRJHIZNHXNLGSEJ-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.45
Rot. Bonds8

About 7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide

7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 118514377) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is 7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
PubChem CID118514377
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(c1ccc(Cl)cc1)c1cccc2c1oc(=O)n2C(=O)NCCCCCc1ccccc1
InChIInChI=1S/C26H23ClN2O4/c27-20-15-13-19(14-16-20)23(30)21-11-7-12-22-24(21)33-26(32)29(22)25(31)28-17-6-2-5-10-18-8-3-1-4-9-18/h1,3-4,7-9,11-16H,2,5-6,10,17H2,(H,28,31)
InChIKeyRJHIZNHXNLGSEJ-UHFFFAOYSA-N
XLogP5.45
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US10226452, Example 38
CID 118513817
US10226452, Example 37
CID 118513843
5-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 127037678
US10213416, Example 9
CID 118514386
3-Benzyl-N-[(4-chlorophenyl)methyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide
CID 16027822
US10213416, Example 8
CID 118514351
6-(4-chloro-3-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
CID 118514373
6-(4-chlorobenzoyl)-N-[5-(4-fluorophenyl)pentyl]-2-oxo-1,3-benzoxazole-3-carboxamide
CID 129279460
7-(4-Fluorobenzoyl)-3-[1-(5-phenylpentylamino)ethenyl]-1,3-benzoxazol-2-one
CID 139499620
2-[(2-Chlorophenyl)methyl]-3-[(2-methoxyphenyl)amino]-2,3-dihydro-1H-isoindol-1-one
CID 20854816
5-(4-Chlorobenzoyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 11190502
5-(4-Chlorobenzoyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 11202141

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide (CID 118514377) is 7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide is O=C(c1ccc(Cl)cc1)c1cccc2c1oc(=O)n2C(=O)NCCCCCc1ccccc1.
What is the InChIKey of 7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is RJHIZNHXNLGSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c27-20-15-13-19(14-16-20)23(30)21-11-7-12-22-24(21)33-26(32)29(22)25(31)28-17-6-2-5-10-18-8-3-1-4-9-18/h1,3-4,7-9,11-16H,2,5-6,10,17H2,(H,28,31).
What are the key properties of 7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide?
7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 462.93 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 118514377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).