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

C26H29NO7 — CID 4913902

IUPACmethyl 2-[3-[2-(3,4-dimethoxyphenyl)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)c(OC)c1)C3
InChIInChI=1S/C26H29NO7/c1-15-19-11-18-13-27(9-8-17-6-7-21(30-3)22(10-17)31-4)14-33-24(18)16(2)25(19)34-26(29)20(15)12-23(28)32-5/h6-7,10-11H,8-9,12-14H2,1-5H3
InChIKeyRXKDOEVDJMQOJJ-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.54
Rot. Bonds7

About 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

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 (PubChem CID 4913902) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate
PubChem CID4913902
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Namemethyl 2-[3-[2-(3,4-dimethoxyphenyl)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)c(OC)c1)C3
InChIInChI=1S/C26H29NO7/c1-15-19-11-18-13-27(9-8-17-6-7-21(30-3)22(10-17)31-4)14-33-24(18)16(2)25(19)34-26(29)20(15)12-23(28)32-5/h6-7,10-11H,8-9,12-14H2,1-5H3
InChIKeyRXKDOEVDJMQOJJ-UHFFFAOYSA-N
XLogP3.54
TPSA87.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
CID 4913775
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
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
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 6217000
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-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 23605981
methyl 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-oxo-3-pyridinyl]acetate
CID 54707837
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4914071
methyl 2-(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)acetate
CID 122429921

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCc1ccc(OC)c(OC)c1)C3.
What is the InChIKey of 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?
The InChIKey is RXKDOEVDJMQOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO7/c1-15-19-11-18-13-27(9-8-17-6-7-21(30-3)22(10-17)31-4)14-33-24(18)16(2)25(19)34-26(29)20(15)12-23(28)32-5/h6-7,10-11H,8-9,12-14H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 467.52 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4913902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).