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

C26H22Cl2N2O4 — CID 118514358

IUPAC5-chloro-7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(c1ccc(Cl)cc1)c1cc(Cl)cc2c1oc(=O)n2C(=O)NCCCCCc1ccccc1
InChIInChI=1S/C26H22Cl2N2O4/c27-19-12-10-18(11-13-19)23(31)21-15-20(28)16-22-24(21)34-26(33)30(22)25(32)29-14-6-2-5-9-17-7-3-1-4-8-17/h1,3-4,7-8,10-13,15-16H,2,5-6,9,14H2,(H,29,32)
InChIKeyTWFVCTOHGNYPCX-UHFFFAOYSA-N
MW497.38 g/mol
LogP6.10
Rot. Bonds8

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

5-chloro-7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 118514358) has the molecular formula C26H22Cl2N2O4 and a molecular weight of 497.38 g/mol. Its IUPAC name is 5-chloro-7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-chloro-7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
PubChem CID118514358
Molecular FormulaC26H22Cl2N2O4
Molecular Weight497.38 g/mol
Exact Mass496.10
IUPAC Name5-chloro-7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(c1ccc(Cl)cc1)c1cc(Cl)cc2c1oc(=O)n2C(=O)NCCCCCc1ccccc1
InChIInChI=1S/C26H22Cl2N2O4/c27-19-12-10-18(11-13-19)23(31)21-15-20(28)16-22-24(21)34-26(33)30(22)25(32)29-14-6-2-5-9-17-7-3-1-4-8-17/h1,3-4,7-8,10-13,15-16H,2,5-6,9,14H2,(H,29,32)
InChIKeyTWFVCTOHGNYPCX-UHFFFAOYSA-N
XLogP6.10
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.38
LogP ≤ 56.10
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 5-chloro-7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide (CID 118514358) is 5-chloro-7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-chloro-7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 5-chloro-7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide is O=C(c1ccc(Cl)cc1)c1cc(Cl)cc2c1oc(=O)n2C(=O)NCCCCCc1ccccc1.
What is the InChIKey of 5-chloro-7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is TWFVCTOHGNYPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O4/c27-19-12-10-18(11-13-19)23(31)21-15-20(28)16-22-24(21)34-26(33)30(22)25(32)29-14-6-2-5-9-17-7-3-1-4-8-17/h1,3-4,7-8,10-13,15-16H,2,5-6,9,14H2,(H,29,32).
What are the key properties of 5-chloro-7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide?
5-chloro-7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 497.38 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 118514358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).