2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid

C28H27NO5 — CID 70187931

IUPAC2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(CCC(=O)c3ccc(OCCCCCc4ccccc4)cc3)oc2c1
InChIInChI=1S/C28H27NO5/c30-25(16-17-27-29-24-15-12-22(28(31)32)19-26(24)34-27)21-10-13-23(14-11-21)33-18-6-2-5-9-20-7-3-1-4-8-20/h1,3-4,7-8,10-15,19H,2,5-6,9,16-18H2,(H,31,32)
InChIKeyXCBJEFNKTJSHBN-UHFFFAOYSA-N
MW457.53 g/mol
LogP6.13
Rot. Bonds12

About 2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid

2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 70187931) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID70187931
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(CCC(=O)c3ccc(OCCCCCc4ccccc4)cc3)oc2c1
InChIInChI=1S/C28H27NO5/c30-25(16-17-27-29-24-15-12-22(28(31)32)19-26(24)34-27)21-10-13-23(14-11-21)33-18-6-2-5-9-20-7-3-1-4-8-20/h1,3-4,7-8,10-15,19H,2,5-6,9,16-18H2,(H,31,32)
InChIKeyXCBJEFNKTJSHBN-UHFFFAOYSA-N
XLogP6.13
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.13
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

2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid
CID 83970969
2-[2-[4-(5-phenylpentoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxylic acid
CID 10296199
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83970975
4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid
CID 69381398
2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 24966893
3-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-1-phenylpropan-1-one
CID 82357898
4-(5-phenylpentoxy)benzamide
CID 142267536
2-phenylmethoxy-1,3-benzoxazole-6-carboxylic acid
CID 116690017
2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357823
4-(4-phenylbutoxy)benzamide
CID 11963163
N-cyclooctyl-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 53089402
2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358141

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid (CID 70187931) is 2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(CCC(=O)c3ccc(OCCCCCc4ccccc4)cc3)oc2c1.
What is the InChIKey of 2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is XCBJEFNKTJSHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c30-25(16-17-27-29-24-15-12-22(28(31)32)19-26(24)34-27)21-10-13-23(14-11-21)33-18-6-2-5-9-20-7-3-1-4-8-20/h1,3-4,7-8,10-15,19H,2,5-6,9,16-18H2,(H,31,32).
What are the key properties of 2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid?
2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 457.53 g/mol, XLogP of 6.13, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 70187931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).