6-(4-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one

C15H10ClNO3 — CID 3078872

IUPAC6-(4-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C15H10ClNO3/c1-17-12-7-4-10(8-13(12)20-15(17)19)14(18)9-2-5-11(16)6-3-9/h2-8H,1H3
InChIKeyCFTKMMJMJRFCBZ-UHFFFAOYSA-N
MW287.70 g/mol
LogP3.02
Rot. Bonds2

About 6-(4-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one

6-(4-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 3078872) has the molecular formula C15H10ClNO3 and a molecular weight of 287.70 g/mol. Its IUPAC name is 6-(4-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(4-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID3078872
Molecular FormulaC15H10ClNO3
Molecular Weight287.70 g/mol
Exact Mass287.03
IUPAC Name6-(4-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C15H10ClNO3/c1-17-12-7-4-10(8-13(12)20-15(17)19)14(18)9-2-5-11(16)6-3-9/h2-8H,1H3
InChIKeyCFTKMMJMJRFCBZ-UHFFFAOYSA-N
XLogP3.02
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-Chloroacetyl)-2,3-dihydro-1,3-benzoxazol-2-one
CID 1988981
2(3H)-Benzoxazolone, 6-acetyl-
CID 689054
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
PF-8380
CID 25265312
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
US10226452, Example 38
CID 118513817
6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59629991

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(4-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one (CID 3078872) is 6-(4-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(4-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(4-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21.
What is the InChIKey of 6-(4-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is CFTKMMJMJRFCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3/c1-17-12-7-4-10(8-13(12)20-15(17)19)14(18)9-2-5-11(16)6-3-9/h2-8H,1H3.
What are the key properties of 6-(4-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one?
6-(4-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 287.70 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 3078872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).