5-[2-(2-chloro-5-methoxyphenyl)propanoyl]-3-methyl-1,3-benzoxazol-2-one

C18H16ClNO4 — CID 66697127

IUPAC5-[2-(2-chloro-5-methoxyphenyl)propanoyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCOc1ccc(Cl)c(C(C)C(=O)c2ccc3oc(=O)n(C)c3c2)c1
InChIInChI=1S/C18H16ClNO4/c1-10(13-9-12(23-3)5-6-14(13)19)17(21)11-4-7-16-15(8-11)20(2)18(22)24-16/h4-10H,1-3H3
InChIKeyHIZYLJLBXYVXGO-UHFFFAOYSA-N
MW345.78 g/mol
LogP3.78
Rot. Bonds4

About 5-[2-(2-chloro-5-methoxyphenyl)propanoyl]-3-methyl-1,3-benzoxazol-2-one

5-[2-(2-chloro-5-methoxyphenyl)propanoyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 66697127) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is 5-[2-(2-chloro-5-methoxyphenyl)propanoyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-(2-chloro-5-methoxyphenyl)propanoyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID66697127
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name5-[2-(2-chloro-5-methoxyphenyl)propanoyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCOc1ccc(Cl)c(C(C)C(=O)c2ccc3oc(=O)n(C)c3c2)c1
InChIInChI=1S/C18H16ClNO4/c1-10(13-9-12(23-3)5-6-14(13)19)17(21)11-4-7-16-15(8-11)20(2)18(22)24-16/h4-10H,1-3H3
InChIKeyHIZYLJLBXYVXGO-UHFFFAOYSA-N
XLogP3.78
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2R,3R)-3-(2-chloro-5-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one
CID 59507356
5-[2-[4-bromo-2-(trifluoromethyl)phenyl]propanoyl]-3-methyl-1,3-benzoxazol-2-one
CID 66697102
5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one
CID 116923446
3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 82491054
(2S)-2-amino-2-(2-chloro-5-methoxyphenyl)acetic acid
CID 66512330
5-(3-chloropropanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 116917882
2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
CID 116920547
N-(4-chlorophenyl)-3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 53067173
N-(2,4-dimethoxyphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766578
N',3-dimethyl-2-oxo-1,3-benzoxazole-5-carbohydrazide
CID 116846930
N-tert-butyl-3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 110683308
3-methyl-5-[3-(methylamino)propanoyl]-1,3-benzoxazol-2-one
CID 82496255

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chloro-5-methoxyphenyl)propanoyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-(2-chloro-5-methoxyphenyl)propanoyl]-3-methyl-1,3-benzoxazol-2-one (CID 66697127) is 5-[2-(2-chloro-5-methoxyphenyl)propanoyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-(2-chloro-5-methoxyphenyl)propanoyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-(2-chloro-5-methoxyphenyl)propanoyl]-3-methyl-1,3-benzoxazol-2-one is COc1ccc(Cl)c(C(C)C(=O)c2ccc3oc(=O)n(C)c3c2)c1.
What is the InChIKey of 5-[2-(2-chloro-5-methoxyphenyl)propanoyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is HIZYLJLBXYVXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-10(13-9-12(23-3)5-6-14(13)19)17(21)11-4-7-16-15(8-11)20(2)18(22)24-16/h4-10H,1-3H3.
What are the key properties of 5-[2-(2-chloro-5-methoxyphenyl)propanoyl]-3-methyl-1,3-benzoxazol-2-one?
5-[2-(2-chloro-5-methoxyphenyl)propanoyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 345.78 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chloro-5-methoxyphenyl)propanoyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 66697127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).