4-(7-benzoyl-5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid

C18H14ClNO5 — CID 10473649

IUPAC4-(7-benzoyl-5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid
SMILESO=C(O)CCCn1c(=O)oc2c(C(=O)c3ccccc3)cc(Cl)cc21
InChIInChI=1S/C18H14ClNO5/c19-12-9-13(16(23)11-5-2-1-3-6-11)17-14(10-12)20(18(24)25-17)8-4-7-15(21)22/h1-3,5-6,9-10H,4,7-8H2,(H,21,22)
InChIKeyNNBDERRXBZNZET-UHFFFAOYSA-N
MW359.77 g/mol
LogP3.34
Rot. Bonds6

About 4-(7-benzoyl-5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid

4-(7-benzoyl-5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid (PubChem CID 10473649) has the molecular formula C18H14ClNO5 and a molecular weight of 359.77 g/mol. Its IUPAC name is 4-(7-benzoyl-5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(7-benzoyl-5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid
PubChem CID10473649
Molecular FormulaC18H14ClNO5
Molecular Weight359.77 g/mol
Exact Mass359.06
IUPAC Name4-(7-benzoyl-5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid
SMILESO=C(O)CCCn1c(=O)oc2c(C(=O)c3ccccc3)cc(Cl)cc21
InChIInChI=1S/C18H14ClNO5/c19-12-9-13(16(23)11-5-2-1-3-6-11)17-14(10-12)20(18(24)25-17)8-4-7-15(21)22/h1-3,5-6,9-10H,4,7-8H2,(H,21,22)
InChIKeyNNBDERRXBZNZET-UHFFFAOYSA-N
XLogP3.34
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[5-chloro-7-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanoate
CID 10927669
4-(2-benzoyl-4-chlorophenoxy)butanoic acid
CID 11522599
3-(2-oxobenzo[g][1,3]benzoxazol-3-yl)propanoic acid
CID 84636460
4-[3-(3-aminobenzoyl)-5-chloroindol-1-yl]butanoic acid
CID 19024836
3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 5249143
methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate
CID 12961165
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664
4-(3-chloro-6-methylcarbazol-9-yl)butanoic acid
CID 118697828
N-[(3-chlorophenyl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 18081180
2-oxo-3-(3-phenylpropyl)-1,3-benzoxazole-5-carboxylic acid
CID 82062913
3-(5-chloro-6-methoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
CID 118174712
N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9389492

Frequently Asked Questions

What is the IUPAC name of 4-(7-benzoyl-5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid?
The IUPAC name of 4-(7-benzoyl-5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid (CID 10473649) is 4-(7-benzoyl-5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid.
What is the SMILES notation for 4-(7-benzoyl-5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid?
The canonical SMILES for 4-(7-benzoyl-5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid is O=C(O)CCCn1c(=O)oc2c(C(=O)c3ccccc3)cc(Cl)cc21.
What is the InChIKey of 4-(7-benzoyl-5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid?
The InChIKey is NNBDERRXBZNZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO5/c19-12-9-13(16(23)11-5-2-1-3-6-11)17-14(10-12)20(18(24)25-17)8-4-7-15(21)22/h1-3,5-6,9-10H,4,7-8H2,(H,21,22).
What are the key properties of 4-(7-benzoyl-5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid?
4-(7-benzoyl-5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid has a molecular weight of 359.77 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-benzoyl-5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid is sourced from PubChem (CID 10473649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).