methyl 3-methyl-4-[2-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzoate

C20H19NO4 — CID 68980330

IUPACmethyl 3-methyl-4-[2-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(C=Cc2cc(C)c3c(c2)NC(=O)CO3)c(C)c1
InChIInChI=1S/C20H19NO4/c1-12-9-16(20(23)24-3)7-6-15(12)5-4-14-8-13(2)19-17(10-14)21-18(22)11-25-19/h4-10H,11H2,1-3H3,(H,21,22)
InChIKeyWWIHXRCMKLWUET-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.59
Rot. Bonds3

About methyl 3-methyl-4-[2-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzoate

methyl 3-methyl-4-[2-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzoate (PubChem CID 68980330) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 3-methyl-4-[2-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[2-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzoate
PubChem CID68980330
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namemethyl 3-methyl-4-[2-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(C=Cc2cc(C)c3c(c2)NC(=O)CO3)c(C)c1
InChIInChI=1S/C20H19NO4/c1-12-9-16(20(23)24-3)7-6-15(12)5-4-14-8-13(2)19-17(10-14)21-18(22)11-25-19/h4-10H,11H2,1-3H3,(H,21,22)
InChIKeyWWIHXRCMKLWUET-UHFFFAOYSA-N
XLogP3.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 3-methyl-4-[2-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzoate with MolForge

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Related Compounds

dimethyl 3-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632378
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992
methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate
CID 170487455
methyl 6-chloro-7-hydroxy-3-oxo-4H-1,4-benzoxazine-8-carboxylate
CID 139653229
methyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate
CID 74058441
8-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one
CID 87830311
N-(6-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-3H-benzimidazole-5-carboxamide
CID 110744803
methyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate
CID 170800226
8-fluoro-6-[(E)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one
CID 11637573
methyl 1-(2-hydroxyethyl)-4-[(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561008
2-methoxy-N-(6-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)benzamide
CID 110729632
methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate
CID 115098811

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[2-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzoate?
The IUPAC name of methyl 3-methyl-4-[2-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzoate (CID 68980330) is methyl 3-methyl-4-[2-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[2-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzoate?
The canonical SMILES for methyl 3-methyl-4-[2-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzoate is COC(=O)c1ccc(C=Cc2cc(C)c3c(c2)NC(=O)CO3)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[2-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzoate?
The InChIKey is WWIHXRCMKLWUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-12-9-16(20(23)24-3)7-6-15(12)5-4-14-8-13(2)19-17(10-14)21-18(22)11-25-19/h4-10H,11H2,1-3H3,(H,21,22).
What are the key properties of methyl 3-methyl-4-[2-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzoate?
methyl 3-methyl-4-[2-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzoate has a molecular weight of 337.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[2-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzoate is sourced from PubChem (CID 68980330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).