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

C27H26N2O5 — CID 118514355

IUPAC7-(4-methoxybenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
SMILESCOc1ccc(C(=O)c2cccc3c2oc(=O)n3C(=O)NCCCCCc2ccccc2)cc1
InChIInChI=1S/C27H26N2O5/c1-33-21-16-14-20(15-17-21)24(30)22-12-8-13-23-25(22)34-27(32)29(23)26(31)28-18-7-3-6-11-19-9-4-2-5-10-19/h2,4-5,8-10,12-17H,3,6-7,11,18H2,1H3,(H,28,31)
InChIKeyHWDXCMDSCLTEDD-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.80
Rot. Bonds9

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

7-(4-methoxybenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 118514355) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 7-(4-methoxybenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name7-(4-methoxybenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
PubChem CID118514355
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name7-(4-methoxybenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
SMILESCOc1ccc(C(=O)c2cccc3c2oc(=O)n3C(=O)NCCCCCc2ccccc2)cc1
InChIInChI=1S/C27H26N2O5/c1-33-21-16-14-20(15-17-21)24(30)22-12-8-13-23-25(22)34-27(32)29(23)26(31)28-18-7-3-6-11-19-9-4-2-5-10-19/h2,4-5,8-10,12-17H,3,6-7,11,18H2,1H3,(H,28,31)
InChIKeyHWDXCMDSCLTEDD-UHFFFAOYSA-N
XLogP4.80
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 7-(4-methoxybenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 7-(4-methoxybenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide (CID 118514355) is 7-(4-methoxybenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 7-(4-methoxybenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 7-(4-methoxybenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide is COc1ccc(C(=O)c2cccc3c2oc(=O)n3C(=O)NCCCCCc2ccccc2)cc1.
What is the InChIKey of 7-(4-methoxybenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is HWDXCMDSCLTEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-33-21-16-14-20(15-17-21)24(30)22-12-8-13-23-25(22)34-27(32)29(23)26(31)28-18-7-3-6-11-19-9-4-2-5-10-19/h2,4-5,8-10,12-17H,3,6-7,11,18H2,1H3,(H,28,31).
What are the key properties of 7-(4-methoxybenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide?
7-(4-methoxybenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 458.51 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxybenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 118514355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).