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

C25H22N2O4 — CID 118513843

IUPAC6-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(c1ccccc1)c1ccc2c(c1)oc(=O)n2C(=O)NCCCCc1ccccc1
InChIInChI=1S/C25H22N2O4/c28-23(19-12-5-2-6-13-19)20-14-15-21-22(17-20)31-25(30)27(21)24(29)26-16-8-7-11-18-9-3-1-4-10-18/h1-6,9-10,12-15,17H,7-8,11,16H2,(H,26,29)
InChIKeyOVYCTSIDMKYFCH-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.41
Rot. Bonds7

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

6-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 118513843) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 6-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
PubChem CID118513843
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name6-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(c1ccccc1)c1ccc2c(c1)oc(=O)n2C(=O)NCCCCc1ccccc1
InChIInChI=1S/C25H22N2O4/c28-23(19-12-5-2-6-13-19)20-14-15-21-22(17-20)31-25(30)27(21)24(29)26-16-8-7-11-18-9-3-1-4-10-18/h1-6,9-10,12-15,17H,7-8,11,16H2,(H,26,29)
InChIKeyOVYCTSIDMKYFCH-UHFFFAOYSA-N
XLogP4.41
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.41
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

Emd 95885
CID 177328
3-(1-Piperidinopropyl)-6-propanoyl benzoxazolin-2-one, 6
CID 10313682
6-acetyl-3-(4-(4-(4-fluorophenyl)piperazin-1-yl)butyl)benzo(d)oxazol-2(3H)-one
CID 24763643
US10226452, Example 26
CID 118513812
2(3H)-Benzoxazolone, 6-benzoyl-3-methyl-
CID 657655
2(3H)-Benzoxazolone, 6-(phenylacetyl)-
CID 391454
6-Benzoyl-2(3H)-benzoxazolone
CID 41225
6-(1-Oxopropyl)-2(3H)-benzoxazolone
CID 3042947
6-[3-(4-Benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one
CID 14556336
benzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
CID 25264721
6-(4-Fluorophenyl)-2-oxo-N-(4-phenylbutyl)benzo[d]oxazole-3(2H)-carboxamide
CID 101913546
US10226452, Example 23
CID 118513793

Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 6-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (CID 118513843) is 6-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 6-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is O=C(c1ccccc1)c1ccc2c(c1)oc(=O)n2C(=O)NCCCCc1ccccc1.
What is the InChIKey of 6-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is OVYCTSIDMKYFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c28-23(19-12-5-2-6-13-19)20-14-15-21-22(17-20)31-25(30)27(21)24(29)26-16-8-7-11-18-9-3-1-4-10-18/h1-6,9-10,12-15,17H,7-8,11,16H2,(H,26,29).
What are the key properties of 6-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
6-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 118513843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).