5-(4-methoxybenzoyl)-2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide

C28H28N2O5 — CID 118514351

IUPAC5-(4-methoxybenzoyl)-2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide
SMILESCOc1ccc(C(=O)c2ccc3oc(=O)n(C(=O)NCCCCCCc4ccccc4)c3c2)cc1
InChIInChI=1S/C28H28N2O5/c1-34-23-15-12-21(13-16-23)26(31)22-14-17-25-24(19-22)30(28(33)35-25)27(32)29-18-8-3-2-5-9-20-10-6-4-7-11-20/h4,6-7,10-17,19H,2-3,5,8-9,18H2,1H3,(H,29,32)
InChIKeyGBUOMGZUXVNSRS-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.19
Rot. Bonds10

About 5-(4-methoxybenzoyl)-2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide

5-(4-methoxybenzoyl)-2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 118514351) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 5-(4-methoxybenzoyl)-2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-methoxybenzoyl)-2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide
PubChem CID118514351
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name5-(4-methoxybenzoyl)-2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide
SMILESCOc1ccc(C(=O)c2ccc3oc(=O)n(C(=O)NCCCCCCc4ccccc4)c3c2)cc1
InChIInChI=1S/C28H28N2O5/c1-34-23-15-12-21(13-16-23)26(31)22-14-17-25-24(19-22)30(28(33)35-25)27(32)29-18-8-3-2-5-9-20-10-6-4-7-11-20/h4,6-7,10-17,19H,2-3,5,8-9,18H2,1H3,(H,29,32)
InChIKeyGBUOMGZUXVNSRS-UHFFFAOYSA-N
XLogP5.19
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.19
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 5-(4-methoxybenzoyl)-2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 5-(4-methoxybenzoyl)-2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide (CID 118514351) is 5-(4-methoxybenzoyl)-2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-(4-methoxybenzoyl)-2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 5-(4-methoxybenzoyl)-2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide is COc1ccc(C(=O)c2ccc3oc(=O)n(C(=O)NCCCCCCc4ccccc4)c3c2)cc1.
What is the InChIKey of 5-(4-methoxybenzoyl)-2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is GBUOMGZUXVNSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-34-23-15-12-21(13-16-23)26(31)22-14-17-25-24(19-22)30(28(33)35-25)27(32)29-18-8-3-2-5-9-20-10-6-4-7-11-20/h4,6-7,10-17,19H,2-3,5,8-9,18H2,1H3,(H,29,32).
What are the key properties of 5-(4-methoxybenzoyl)-2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide?
5-(4-methoxybenzoyl)-2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxybenzoyl)-2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 118514351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).