3-(2-phenyl-1,3-benzoxazole-6-carbonyl)pentanoic acid

C19H17NO4 — CID 67466234

IUPAC3-(2-phenyl-1,3-benzoxazole-6-carbonyl)pentanoic acid
SMILESCCC(CC(=O)O)C(=O)c1ccc2nc(-c3ccccc3)oc2c1
InChIInChI=1S/C19H17NO4/c1-2-12(11-17(21)22)18(23)14-8-9-15-16(10-14)24-19(20-15)13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3,(H,21,22)
InChIKeyBQSPJFWSSHYRBY-UHFFFAOYSA-N
MW323.35 g/mol
LogP4.18
Rot. Bonds6

About 3-(2-phenyl-1,3-benzoxazole-6-carbonyl)pentanoic acid

3-(2-phenyl-1,3-benzoxazole-6-carbonyl)pentanoic acid (PubChem CID 67466234) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-(2-phenyl-1,3-benzoxazole-6-carbonyl)pentanoic acid.

Molecular Properties

Compound Name3-(2-phenyl-1,3-benzoxazole-6-carbonyl)pentanoic acid
PubChem CID67466234
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name3-(2-phenyl-1,3-benzoxazole-6-carbonyl)pentanoic acid
SMILESCCC(CC(=O)O)C(=O)c1ccc2nc(-c3ccccc3)oc2c1
InChIInChI=1S/C19H17NO4/c1-2-12(11-17(21)22)18(23)14-8-9-15-16(10-14)24-19(20-15)13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3,(H,21,22)
InChIKeyBQSPJFWSSHYRBY-UHFFFAOYSA-N
XLogP4.18
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-methoxy-4-oxo-4-(2-phenyl-1,3-benzoxazol-6-yl)butanoic acid
CID 67464500
3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one
CID 67466384
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248
(4-chlorophenyl)-(2-phenyl-1,3-benzoxazol-6-yl)methanone
CID 142481869
N-[(2-phenyl-1,3-benzoxazol-6-yl)methyl]ethanamine
CID 82357516
(2-phenyl-1,3-benzoxazol-6-yl) acetate
CID 15662262
2-hydroxy-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-6-yl]ethanone
CID 149261528
2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 82363794
(2-phenyl-1,3-benzoxazol-6-yl) pentanoate
CID 110494543
2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 46378855
6-(3-ethylpent-1-en-2-yl)-2-(5-methylthiophen-2-yl)-1,3-benzoxazole
CID 123600745
2-(3-methoxyphenyl)-N-[(S)-phenyl(pyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
CID 42519585

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenyl-1,3-benzoxazole-6-carbonyl)pentanoic acid?
The IUPAC name of 3-(2-phenyl-1,3-benzoxazole-6-carbonyl)pentanoic acid (CID 67466234) is 3-(2-phenyl-1,3-benzoxazole-6-carbonyl)pentanoic acid.
What is the SMILES notation for 3-(2-phenyl-1,3-benzoxazole-6-carbonyl)pentanoic acid?
The canonical SMILES for 3-(2-phenyl-1,3-benzoxazole-6-carbonyl)pentanoic acid is CCC(CC(=O)O)C(=O)c1ccc2nc(-c3ccccc3)oc2c1.
What is the InChIKey of 3-(2-phenyl-1,3-benzoxazole-6-carbonyl)pentanoic acid?
The InChIKey is BQSPJFWSSHYRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-2-12(11-17(21)22)18(23)14-8-9-15-16(10-14)24-19(20-15)13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3,(H,21,22).
What are the key properties of 3-(2-phenyl-1,3-benzoxazole-6-carbonyl)pentanoic acid?
3-(2-phenyl-1,3-benzoxazole-6-carbonyl)pentanoic acid has a molecular weight of 323.35 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenyl-1,3-benzoxazole-6-carbonyl)pentanoic acid is sourced from PubChem (CID 67466234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).