(2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one

C19H19NO4 — CID 51686538

IUPAC(2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one
SMILESCOc1cccc(C(=O)CN2C(=O)[C@H](C)Oc3ccc(C)cc32)c1
InChIInChI=1S/C19H19NO4/c1-12-7-8-18-16(9-12)20(19(22)13(2)24-18)11-17(21)14-5-4-6-15(10-14)23-3/h4-10,13H,11H2,1-3H3/t13-/m0/s1
InChIKeyDJAITJZYDVYGMO-ZDUSSCGKSA-N
MW325.36 g/mol
LogP3.00
Rot. Bonds4

About (2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one

(2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one (PubChem CID 51686538) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one
PubChem CID51686538
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one
SMILESCOc1cccc(C(=O)CN2C(=O)[C@H](C)Oc3ccc(C)cc32)c1
InChIInChI=1S/C19H19NO4/c1-12-7-8-18-16(9-12)20(19(22)13(2)24-18)11-17(21)14-5-4-6-15(10-14)23-3/h4-10,13H,11H2,1-3H3/t13-/m0/s1
InChIKeyDJAITJZYDVYGMO-ZDUSSCGKSA-N
XLogP3.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

(2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1431536
ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 7242054
2-[(2R)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 95051568
methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411196
2-methyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3227578
3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835683
N-cyclopropyl-2-[(2R)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051566
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 4083989
N-(2-aminoethyl)-2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 82032385
4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 23409301
2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methylphenyl)acetamide
CID 3225025
2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019444

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one (CID 51686538) is (2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one is COc1cccc(C(=O)CN2C(=O)[C@H](C)Oc3ccc(C)cc32)c1.
What is the InChIKey of (2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is DJAITJZYDVYGMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12-7-8-18-16(9-12)20(19(22)13(2)24-18)11-17(21)14-5-4-6-15(10-14)23-3/h4-10,13H,11H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one?
(2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 325.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 51686538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).