N-[5-(4-fluorophenyl)pentyl]-6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazole-3-carboxamide

C27H25FN2O5 — CID 129279474

IUPACN-[5-(4-fluorophenyl)pentyl]-6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazole-3-carboxamide
SMILESCOc1ccc(C(=O)c2ccc3c(c2)oc(=O)n3C(=O)NCCCCCc2ccc(F)cc2)cc1
InChIInChI=1S/C27H25FN2O5/c1-34-22-13-8-19(9-14-22)25(31)20-10-15-23-24(17-20)35-27(33)30(23)26(32)29-16-4-2-3-5-18-6-11-21(28)12-7-18/h6-15,17H,2-5,16H2,1H3,(H,29,32)
InChIKeyQJIMTUGDOXEKCE-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.94
Rot. Bonds9

About N-[5-(4-fluorophenyl)pentyl]-6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazole-3-carboxamide

N-[5-(4-fluorophenyl)pentyl]-6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazole-3-carboxamide (PubChem CID 129279474) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is N-[5-(4-fluorophenyl)pentyl]-6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-(4-fluorophenyl)pentyl]-6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazole-3-carboxamide
PubChem CID129279474
Molecular FormulaC27H25FN2O5
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC NameN-[5-(4-fluorophenyl)pentyl]-6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazole-3-carboxamide
SMILESCOc1ccc(C(=O)c2ccc3c(c2)oc(=O)n3C(=O)NCCCCCc2ccc(F)cc2)cc1
InChIInChI=1S/C27H25FN2O5/c1-34-22-13-8-19(9-14-22)25(31)20-10-15-23-24(17-20)35-27(33)30(23)26(32)29-16-4-2-3-5-18-6-11-21(28)12-7-18/h6-15,17H,2-5,16H2,1H3,(H,29,32)
InChIKeyQJIMTUGDOXEKCE-UHFFFAOYSA-N
XLogP4.94
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.94
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 N-[5-(4-fluorophenyl)pentyl]-6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazole-3-carboxamide?
The IUPAC name of N-[5-(4-fluorophenyl)pentyl]-6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazole-3-carboxamide (CID 129279474) is N-[5-(4-fluorophenyl)pentyl]-6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[5-(4-fluorophenyl)pentyl]-6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for N-[5-(4-fluorophenyl)pentyl]-6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazole-3-carboxamide is COc1ccc(C(=O)c2ccc3c(c2)oc(=O)n3C(=O)NCCCCCc2ccc(F)cc2)cc1.
What is the InChIKey of N-[5-(4-fluorophenyl)pentyl]-6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazole-3-carboxamide?
The InChIKey is QJIMTUGDOXEKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O5/c1-34-22-13-8-19(9-14-22)25(31)20-10-15-23-24(17-20)35-27(33)30(23)26(32)29-16-4-2-3-5-18-6-11-21(28)12-7-18/h6-15,17H,2-5,16H2,1H3,(H,29,32).
What are the key properties of N-[5-(4-fluorophenyl)pentyl]-6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazole-3-carboxamide?
N-[5-(4-fluorophenyl)pentyl]-6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazole-3-carboxamide has a molecular weight of 476.50 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-fluorophenyl)pentyl]-6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 129279474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).