6-(4-chlorobenzoyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide

C25H21ClN2O4 — CID 118513817

IUPAC6-(4-chlorobenzoyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(c1ccc(Cl)cc1)c1ccc2c(c1)oc(=O)n2C(=O)NCCCCc1ccccc1
InChIInChI=1S/C25H21ClN2O4/c26-20-12-9-18(10-13-20)23(29)19-11-14-21-22(16-19)32-25(31)28(21)24(30)27-15-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-14,16H,4-5,8,15H2,(H,27,30)
InChIKeyAMBQSZUSXAFARQ-UHFFFAOYSA-N
MW448.91 g/mol
LogP5.06
Rot. Bonds7

About 6-(4-chlorobenzoyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide

6-(4-chlorobenzoyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 118513817) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 6-(4-chlorobenzoyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-(4-chlorobenzoyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
PubChem CID118513817
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name6-(4-chlorobenzoyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(c1ccc(Cl)cc1)c1ccc2c(c1)oc(=O)n2C(=O)NCCCCc1ccccc1
InChIInChI=1S/C25H21ClN2O4/c26-20-12-9-18(10-13-20)23(29)19-11-14-21-22(16-19)32-25(31)28(21)24(30)27-15-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-14,16H,4-5,8,15H2,(H,27,30)
InChIKeyAMBQSZUSXAFARQ-UHFFFAOYSA-N
XLogP5.06
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.06
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

PF-8380
CID 25265312
US10226452, Example 37
CID 118513843
N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide
CID 56682408
3-[3-[Benzyl(methyl)amino]propyl]-5-(4-chlorophenyl)-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione
CID 118724302
5-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 127037678
N-[[(1S,5R)-3-[(3,5-dichlorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide
CID 145960555
(3,5-dichlorophenyl)methyl 2-[2-[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]ethyl]morpholine-4-carboxylate
CID 145963353
6-(1-methyl-2-oxopiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 155524920
2-Benzoxazolinone, 6-(o-chlorobenzoyl)-
CID 51684
(4-Chlorophenyl)(2-hydroxy-1,3-benzoxazol-6-yl)methanone
CID 3059535
2(3H)-Benzoxazolone, 6-(4-chlorobenzoyl)-3-methyl-
CID 3078872
2(3H)-Benzoxazolone, 6-(3-(4-chlorophenyl)-1-oxo-2-propenyl)-
CID 6446135

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobenzoyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 6-(4-chlorobenzoyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (CID 118513817) is 6-(4-chlorobenzoyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-(4-chlorobenzoyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 6-(4-chlorobenzoyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is O=C(c1ccc(Cl)cc1)c1ccc2c(c1)oc(=O)n2C(=O)NCCCCc1ccccc1.
What is the InChIKey of 6-(4-chlorobenzoyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is AMBQSZUSXAFARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c26-20-12-9-18(10-13-20)23(29)19-11-14-21-22(16-19)32-25(31)28(21)24(30)27-15-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-14,16H,4-5,8,15H2,(H,27,30).
What are the key properties of 6-(4-chlorobenzoyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
6-(4-chlorobenzoyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 448.91 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobenzoyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 118513817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).