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

C21H15ClN2O3 — CID 10833556

IUPAC6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one
SMILESO=C(c1ccc(Cl)cc1)c1ccc2c(c1)oc(=O)n2CCc1ccccn1
InChIInChI=1S/C21H15ClN2O3/c22-16-7-4-14(5-8-16)20(25)15-6-9-18-19(13-15)27-21(26)24(18)12-10-17-3-1-2-11-23-17/h1-9,11,13H,10,12H2
InChIKeyNSNHCBHZRPTILH-UHFFFAOYSA-N
MW378.82 g/mol
LogP4.12
Rot. Bonds5

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

6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one (PubChem CID 10833556) has the molecular formula C21H15ClN2O3 and a molecular weight of 378.82 g/mol. Its IUPAC name is 6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one
PubChem CID10833556
Molecular FormulaC21H15ClN2O3
Molecular Weight378.82 g/mol
Exact Mass378.08
IUPAC Name6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one
SMILESO=C(c1ccc(Cl)cc1)c1ccc2c(c1)oc(=O)n2CCc1ccccn1
InChIInChI=1S/C21H15ClN2O3/c22-16-7-4-14(5-8-16)20(25)15-6-9-18-19(13-15)27-21(26)24(18)12-10-17-3-1-2-11-23-17/h1-9,11,13H,10,12H2
InChIKeyNSNHCBHZRPTILH-UHFFFAOYSA-N
XLogP4.12
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-6-(3,5-difluorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one
CID 10525892
3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one
CID 10389998
3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 5249143
6-bromo-3-(2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 15379435
3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062852
3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile
CID 10638668
6-benzoyl-3-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-one
CID 3062964
6-chloro-3-[[cyclopropyl(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-one
CID 90675982
3-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-6-(4-methoxybenzoyl)-1,3-benzoxazol-2-one
CID 10809921
6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275173
6-chloro-3-[2-(3-quinolin-5-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-one
CID 154834427
3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one
CID 116833080

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one (CID 10833556) is 6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one is O=C(c1ccc(Cl)cc1)c1ccc2c(c1)oc(=O)n2CCc1ccccn1.
What is the InChIKey of 6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one?
The InChIKey is NSNHCBHZRPTILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3/c22-16-7-4-14(5-8-16)20(25)15-6-9-18-19(13-15)27-21(26)24(18)12-10-17-3-1-2-11-23-17/h1-9,11,13H,10,12H2.
What are the key properties of 6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one?
6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one has a molecular weight of 378.82 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 10833556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).