3-(1,3-benzoxazol-2-yl)-N-(3-chloro-2-methylphenyl)-2-oxopropanamide

C17H13ClN2O3 — CID 4152231

IUPAC3-(1,3-benzoxazol-2-yl)-N-(3-chloro-2-methylphenyl)-2-oxopropanamide
SMILESCc1c(Cl)cccc1NC(=O)C(=O)Cc1nc2ccccc2o1
InChIInChI=1S/C17H13ClN2O3/c1-10-11(18)5-4-7-12(10)20-17(22)14(21)9-16-19-13-6-2-3-8-15(13)23-16/h2-8H,9H2,1H3,(H,20,22)
InChIKeyCEPAOFOMSHIZDS-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.54
Rot. Bonds4

About 3-(1,3-benzoxazol-2-yl)-N-(3-chloro-2-methylphenyl)-2-oxopropanamide

3-(1,3-benzoxazol-2-yl)-N-(3-chloro-2-methylphenyl)-2-oxopropanamide (PubChem CID 4152231) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-N-(3-chloro-2-methylphenyl)-2-oxopropanamide.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-N-(3-chloro-2-methylphenyl)-2-oxopropanamide
PubChem CID4152231
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name3-(1,3-benzoxazol-2-yl)-N-(3-chloro-2-methylphenyl)-2-oxopropanamide
SMILESCc1c(Cl)cccc1NC(=O)C(=O)Cc1nc2ccccc2o1
InChIInChI=1S/C17H13ClN2O3/c1-10-11(18)5-4-7-12(10)20-17(22)14(21)9-16-19-13-6-2-3-8-15(13)23-16/h2-8H,9H2,1H3,(H,20,22)
InChIKeyCEPAOFOMSHIZDS-UHFFFAOYSA-N
XLogP3.54
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-yl)-N-(2-chloro-5-methylphenyl)acetamide
CID 20719453
3-[3-(3-chloro-2-methylanilino)-2,3-dioxopropyl]-N-(2-methylphenyl)quinoxaline-2-carboxamide
CID 4181779
1-(1,3-benzoxazol-2-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 24584538
sodium 2-(1,3-benzoxazol-2-yl)acetate
CID 75531246
N-(3-chloro-2-methylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
CID 53000017
N-(3-chloro-2-methylphenyl)-N'-(2-methoxyphenyl)oxamide
CID 45000336
1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one
CID 43118363
1-(1,3-benzoxazol-2-yl)-4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one
CID 158088031
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
6-bromo-N-(3-chloro-2-methylphenyl)pyridine-2-carboxamide
CID 103874055
2-(1,3-benzoxazol-2-yl)-1-(3,5-dimethylphenyl)ethanone
CID 43118378
6-N-(3-chloro-2-methylphenyl)-2-N-(2-methylphenyl)pyridine-2,6-dicarboxamide
CID 109100060

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-(3-chloro-2-methylphenyl)-2-oxopropanamide?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-(3-chloro-2-methylphenyl)-2-oxopropanamide (CID 4152231) is 3-(1,3-benzoxazol-2-yl)-N-(3-chloro-2-methylphenyl)-2-oxopropanamide.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-N-(3-chloro-2-methylphenyl)-2-oxopropanamide?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-N-(3-chloro-2-methylphenyl)-2-oxopropanamide is Cc1c(Cl)cccc1NC(=O)C(=O)Cc1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-N-(3-chloro-2-methylphenyl)-2-oxopropanamide?
The InChIKey is CEPAOFOMSHIZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c1-10-11(18)5-4-7-12(10)20-17(22)14(21)9-16-19-13-6-2-3-8-15(13)23-16/h2-8H,9H2,1H3,(H,20,22).
What are the key properties of 3-(1,3-benzoxazol-2-yl)-N-(3-chloro-2-methylphenyl)-2-oxopropanamide?
3-(1,3-benzoxazol-2-yl)-N-(3-chloro-2-methylphenyl)-2-oxopropanamide has a molecular weight of 328.76 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-N-(3-chloro-2-methylphenyl)-2-oxopropanamide is sourced from PubChem (CID 4152231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).