3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one

C17H15NO4 — CID 2811643

IUPAC3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCOc1ccc(C(=O)Cn2c(=O)oc3ccc(C)cc32)cc1
InChIInChI=1S/C17H15NO4/c1-11-3-8-16-14(9-11)18(17(20)22-16)10-15(19)12-4-6-13(21-2)7-5-12/h3-9H,10H2,1-2H3
InChIKeyXNQAUQLKKDBKJW-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.79
Rot. Bonds4

About 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one

3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 2811643) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
PubChem CID2811643
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCOc1ccc(C(=O)Cn2c(=O)oc3ccc(C)cc32)cc1
InChIInChI=1S/C17H15NO4/c1-11-3-8-16-14(9-11)18(17(20)22-16)10-15(19)12-4-6-13(21-2)7-5-12/h3-9H,10H2,1-2H3
InChIKeyXNQAUQLKKDBKJW-UHFFFAOYSA-N
XLogP2.79
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
3-(1-Piperidinopropyl)-6-propanoyl benzoxazolin-2-one, 6
CID 10313682
2-(2-Methoxyphenyl)-1,2-benzoselenazol-3-one
CID 88621311
3-(2-Methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 851211
ethyl 2-(5-methyl-2-oxobenzo[d]oxazol-3(2H)-yl)acetate
CID 2056744
Phthalimide, N-(3-(2-oxo-3-benzoxazolinyl)propyl)-
CID 210031
2(3H)-Benzoxazolone, 6-benzoyl-3-methyl-
CID 657655
3-Benzoyl-3H-benzooxazol-2-one
CID 689063
3-[4-[4-(4-Acetylphenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 8128871
N-(3-acetylphenyl)-3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 3712567
Methyl 5-(1-(3,7-dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-6-methoxy-6-oxohex-1-enyl)-2-methoxy-3-methylbenzoate
CID 6483639
Benzoic acid, 5-[(1E)-1-(2,3-dihydro-3,7-dimethyl-2-oxo-5-benzoxazolyl)-6-methoxy-6-oxo-1-hexenyl]-2-methoxy-3-methyl-, methyl ester
CID 6483643

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one (CID 2811643) is 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one is COc1ccc(C(=O)Cn2c(=O)oc3ccc(C)cc32)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is XNQAUQLKKDBKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-11-3-8-16-14(9-11)18(17(20)22-16)10-15(19)12-4-6-13(21-2)7-5-12/h3-9H,10H2,1-2H3.
What are the key properties of 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 297.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 2811643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).