(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one

C17H17NO2 — CID 1431675

IUPAC(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(CN2C(=O)[C@@H](C)Oc3ccccc32)cc1
InChIInChI=1S/C17H17NO2/c1-12-7-9-14(10-8-12)11-18-15-5-3-4-6-16(15)20-13(2)17(18)19/h3-10,13H,11H2,1-2H3/t13-/m1/s1
InChIKeyLWHLIBNDAIFFIO-CYBMUJFWSA-N
MW267.33 g/mol
LogP3.31
Rot. Bonds2

About (2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one

(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 1431675) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID1431675
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(CN2C(=O)[C@@H](C)Oc3ccccc32)cc1
InChIInChI=1S/C17H17NO2/c1-12-7-9-14(10-8-12)11-18-15-5-3-4-6-16(15)20-13(2)17(18)19/h3-10,13H,11H2,1-2H3/t13-/m1/s1
InChIKeyLWHLIBNDAIFFIO-CYBMUJFWSA-N
XLogP3.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411104
4-[(6-chloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 43332422
(2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one
CID 1431707
(2R)-4-[(4-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431564
2-methyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3227578
(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431627
methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 3237918
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018
4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 79698444
4-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 106994088
4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one
CID 43348370
4-[(2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]pyridine-2-carbonitrile
CID 63885393

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one (CID 1431675) is (2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one is Cc1ccc(CN2C(=O)[C@@H](C)Oc3ccccc32)cc1.
What is the InChIKey of (2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is LWHLIBNDAIFFIO-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17NO2/c1-12-7-9-14(10-8-12)11-18-15-5-3-4-6-16(15)20-13(2)17(18)19/h3-10,13H,11H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 267.33 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 1431675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).