(2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one

C19H19NO3 — CID 1431536

IUPAC(2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(C(=O)CN2C(=O)[C@@H](C)Oc3ccc(C)cc32)cc1
InChIInChI=1S/C19H19NO3/c1-12-4-7-15(8-5-12)17(21)11-20-16-10-13(2)6-9-18(16)23-14(3)19(20)22/h4-10,14H,11H2,1-3H3/t14-/m1/s1
InChIKeyOXTIQLDDOUXDRO-CQSZACIVSA-N
MW309.37 g/mol
LogP3.30
Rot. Bonds3

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

(2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 1431536) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID1431536
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(C(=O)CN2C(=O)[C@@H](C)Oc3ccc(C)cc32)cc1
InChIInChI=1S/C19H19NO3/c1-12-4-7-15(8-5-12)17(21)11-20-16-10-13(2)6-9-18(16)23-14(3)19(20)22/h4-10,14H,11H2,1-3H3/t14-/m1/s1
InChIKeyOXTIQLDDOUXDRO-CQSZACIVSA-N
XLogP3.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-methyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3227578
(2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 51686538
2-[(2R)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 95051568
ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 7242054
4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 23409301
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
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
2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 94063588
2-(2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 53016064

Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one (CID 1431536) is (2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one is Cc1ccc(C(=O)CN2C(=O)[C@@H](C)Oc3ccc(C)cc32)cc1.
What is the InChIKey of (2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is OXTIQLDDOUXDRO-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19NO3/c1-12-4-7-15(8-5-12)17(21)11-20-16-10-13(2)6-9-18(16)23-14(3)19(20)22/h4-10,14H,11H2,1-3H3/t14-/m1/s1.
What are the key properties of (2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
(2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 309.37 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 1431536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).