methyl 2-[9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate

C24H25NO7 — CID 4913775

IUPACmethyl 2-[9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(Cc1ccc(OC)c(OC)c1)CO3
InChIInChI=1S/C24H25NO7/c1-14-16-6-8-19-18(23(16)32-24(27)17(14)10-22(26)30-4)12-25(13-31-19)11-15-5-7-20(28-2)21(9-15)29-3/h5-9H,10-13H2,1-4H3
InChIKeyOYPWNGURLFHLAB-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.19
Rot. Bonds6

About methyl 2-[9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate

methyl 2-[9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate (PubChem CID 4913775) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is methyl 2-[9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
PubChem CID4913775
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Namemethyl 2-[9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(Cc1ccc(OC)c(OC)c1)CO3
InChIInChI=1S/C24H25NO7/c1-14-16-6-8-19-18(23(16)32-24(27)17(14)10-22(26)30-4)12-25(13-31-19)11-15-5-7-20(28-2)21(9-15)29-3/h5-9H,10-13H2,1-4H3
InChIKeyOYPWNGURLFHLAB-UHFFFAOYSA-N
XLogP3.19
TPSA87.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
CID 4913762
methyl 2-[6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
CID 28934655
3-ethyl-9-[(2-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 20915625
methyl 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate
CID 4913902
9-[(3,4-dimethoxyphenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 95399876
9-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95399903
9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2047807
propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 95397308
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
methyl 2-[3-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate
CID 4913899
8-[(1,3-benzodioxol-5-ylmethylazaniumyl)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-olate
CID 135638511
methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate
CID 1332937

Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate?
The IUPAC name of methyl 2-[9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate (CID 4913775) is methyl 2-[9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate.
What is the SMILES notation for methyl 2-[9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate?
The canonical SMILES for methyl 2-[9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate is COC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(Cc1ccc(OC)c(OC)c1)CO3.
What is the InChIKey of methyl 2-[9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate?
The InChIKey is OYPWNGURLFHLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO7/c1-14-16-6-8-19-18(23(16)32-24(27)17(14)10-22(26)30-4)12-25(13-31-19)11-15-5-7-20(28-2)21(9-15)29-3/h5-9H,10-13H2,1-4H3.
What are the key properties of methyl 2-[9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate?
methyl 2-[9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate has a molecular weight of 439.46 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate is sourced from PubChem (CID 4913775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).