methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate

C19H19NO4 — CID 3237918

IUPACmethyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
SMILESCOC(=O)CC1Oc2ccccc2N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C19H19NO4/c1-13-7-9-14(10-8-13)12-20-15-5-3-4-6-16(15)24-17(19(20)22)11-18(21)23-2/h3-10,17H,11-12H2,1-2H3
InChIKeyDXUYRFBWDGEYKF-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.85
Rot. Bonds4

About methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate

methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate (PubChem CID 3237918) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
PubChem CID3237918
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
SMILESCOC(=O)CC1Oc2ccccc2N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C19H19NO4/c1-13-7-9-14(10-8-13)12-20-15-5-3-4-6-16(15)24-17(19(20)22)11-18(21)23-2/h3-10,17H,11-12H2,1-2H3
InChIKeyDXUYRFBWDGEYKF-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2R)-3-oxo-4-(pyrimidin-2-ylmethyl)-1,4-benzoxazin-2-yl]acetate
CID 97197671
methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 72926218
methyl 2-[(2R)-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 95047531
methyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate
CID 97190408
(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431675
methyl 2-[(2R)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 97199001
methyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate
CID 97190564
methyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 97279296
methyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate
CID 97202751
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 3674095
2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 4278808
methyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate
CID 67637861

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate (CID 3237918) is methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate is COC(=O)CC1Oc2ccccc2N(Cc2ccc(C)cc2)C1=O.
What is the InChIKey of methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate?
The InChIKey is DXUYRFBWDGEYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13-7-9-14(10-8-13)12-20-15-5-3-4-6-16(15)24-17(19(20)22)11-18(21)23-2/h3-10,17H,11-12H2,1-2H3.
What are the key properties of methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate?
methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate has a molecular weight of 325.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 3237918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).