propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate

C20H21NO4 — CID 23411118

IUPACpropan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
SMILESCc1ccc2c(c1)N(Cc1ccc(C(=O)OC(C)C)cc1)C(=O)CO2
InChIInChI=1S/C20H21NO4/c1-13(2)25-20(23)16-7-5-15(6-8-16)11-21-17-10-14(3)4-9-18(17)24-12-19(21)22/h4-10,13H,11-12H2,1-3H3
InChIKeyXVRVECUKQRFVLG-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.49
Rot. Bonds4

About propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate

propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate (PubChem CID 23411118) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
PubChem CID23411118
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namepropan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
SMILESCc1ccc2c(c1)N(Cc1ccc(C(=O)OC(C)C)cc1)C(=O)CO2
InChIInChI=1S/C20H21NO4/c1-13(2)25-20(23)16-7-5-15(6-8-16)11-21-17-10-14(3)4-9-18(17)24-12-19(21)22/h4-10,13H,11-12H2,1-3H3
InChIKeyXVRVECUKQRFVLG-UHFFFAOYSA-N
XLogP3.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
CID 4590099
methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 17047028
4-benzyl-N-(4-methylphenyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023806
N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023929
ethyl 1-[4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 4201140
N-cyclooctyl-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023877
N-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
CID 4626620
4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 137356221
methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 3154550
4-methyl-N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]benzamide
CID 6488701
2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid
CID 30766363

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate?
The IUPAC name of propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate (CID 23411118) is propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate?
The canonical SMILES for propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate is Cc1ccc2c(c1)N(Cc1ccc(C(=O)OC(C)C)cc1)C(=O)CO2.
What is the InChIKey of propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate?
The InChIKey is XVRVECUKQRFVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13(2)25-20(23)16-7-5-15(6-8-16)11-21-17-10-14(3)4-9-18(17)24-12-19(21)22/h4-10,13H,11-12H2,1-3H3.
What are the key properties of propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate?
propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate has a molecular weight of 339.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate is sourced from PubChem (CID 23411118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).