4-methyl-6-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1,4-benzoxazin-3-one

C27H21NO6 — CID 171340374

IUPAC4-methyl-6-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1,4-benzoxazin-3-one
SMILESCc1c(OCC(=O)c2ccc3c(c2)N(C)C(=O)CO3)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C27H21NO6/c1-16-23(11-9-19-20(13-26(31)34-27(16)19)17-6-4-3-5-7-17)32-14-22(29)18-8-10-24-21(12-18)28(2)25(30)15-33-24/h3-13H,14-15H2,1-2H3
InChIKeyGJLSJHMRERUTJI-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.39
Rot. Bonds5

About 4-methyl-6-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1,4-benzoxazin-3-one

4-methyl-6-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1,4-benzoxazin-3-one (PubChem CID 171340374) has the molecular formula C27H21NO6 and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-methyl-6-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1,4-benzoxazin-3-one
PubChem CID171340374
Molecular FormulaC27H21NO6
Molecular Weight455.47 g/mol
Exact Mass455.14
IUPAC Name4-methyl-6-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1,4-benzoxazin-3-one
SMILESCc1c(OCC(=O)c2ccc3c(c2)N(C)C(=O)CO3)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C27H21NO6/c1-16-23(11-9-19-20(13-26(31)34-27(16)19)17-6-4-3-5-7-17)32-14-22(29)18-8-10-24-21(12-18)28(2)25(30)15-33-24/h3-13H,14-15H2,1-2H3
InChIKeyGJLSJHMRERUTJI-UHFFFAOYSA-N
XLogP4.39
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one
CID 4914745
1-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrazolidine-3,5-dione
CID 46933635
5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one
CID 46933632
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
N-(2-hydroxy-2-phenylethyl)-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 4838441
4-butyl-8-methyl-7-(2-naphthalen-2-yl-2-oxoethoxy)chromen-2-one
CID 2292470
2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid
CID 20991063
3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid
CID 3674779
6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,4-benzoxazin-3-one
CID 93319359
6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 42846446
8-methyl-7-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethoxy]-4-propylchromen-2-one
CID 2205601
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1,4-benzoxazin-3-one (CID 171340374) is 4-methyl-6-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1,4-benzoxazin-3-one is Cc1c(OCC(=O)c2ccc3c(c2)N(C)C(=O)CO3)ccc2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of 4-methyl-6-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1,4-benzoxazin-3-one?
The InChIKey is GJLSJHMRERUTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO6/c1-16-23(11-9-19-20(13-26(31)34-27(16)19)17-6-4-3-5-7-17)32-14-22(29)18-8-10-24-21(12-18)28(2)25(30)15-33-24/h3-13H,14-15H2,1-2H3.
What are the key properties of 4-methyl-6-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1,4-benzoxazin-3-one?
4-methyl-6-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1,4-benzoxazin-3-one has a molecular weight of 455.47 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 171340374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).