methyl 2-[3-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate

C25H27NO6 — CID 4913899

IUPACmethyl 2-[3-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate
SMILESCOC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCc1ccc(OC)cc1)C3
InChIInChI=1S/C25H27NO6/c1-15-20-11-18-13-26(10-9-17-5-7-19(29-3)8-6-17)14-31-23(18)16(2)24(20)32-25(28)21(15)12-22(27)30-4/h5-8,11H,9-10,12-14H2,1-4H3
InChIKeyFCQLMCXEQOUMAV-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.53
Rot. Bonds6

About methyl 2-[3-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate

methyl 2-[3-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate (PubChem CID 4913899) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is methyl 2-[3-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate
PubChem CID4913899
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Namemethyl 2-[3-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate
SMILESCOC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCc1ccc(OC)cc1)C3
InChIInChI=1S/C25H27NO6/c1-15-20-11-18-13-26(10-9-17-5-7-19(29-3)8-6-17)14-31-23(18)16(2)24(20)32-25(28)21(15)12-22(27)30-4/h5-8,11H,9-10,12-14H2,1-4H3
InChIKeyFCQLMCXEQOUMAV-UHFFFAOYSA-N
XLogP3.53
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
7-ethyl-3-[2-(3-methoxyphenyl)ethyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4913908
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
methyl 2-[3-[(3R)-1,1-dioxothiolan-3-yl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate
CID 41008397
methyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate
CID 7274530
9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2047807
ethyl 3-[3-[(3-chlorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]propanoate
CID 23605978
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
2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4964837
12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 2014062
methyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
CID 4913762
3-benzyl-6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2011501

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate?
The IUPAC name of 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) is methyl 2-[3-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate.
What is the SMILES notation for methyl 2-[3-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate?
The canonical SMILES for methyl 2-[3-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate is COC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCc1ccc(OC)cc1)C3.
What is the InChIKey of methyl 2-[3-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate?
The InChIKey is FCQLMCXEQOUMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-15-20-11-18-13-26(10-9-17-5-7-19(29-3)8-6-17)14-31-23(18)16(2)24(20)32-25(28)21(15)12-22(27)30-4/h5-8,11H,9-10,12-14H2,1-4H3.
What are the key properties of methyl 2-[3-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate?
methyl 2-[3-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate has a molecular weight of 437.49 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate is sourced from PubChem (CID 4913899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).