9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C22H23NO4 — CID 2047807

IUPAC9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCOc1ccc(CCN2COc3ccc4c(C)c(C)c(=O)oc4c3C2)cc1
InChIInChI=1S/C22H23NO4/c1-14-15(2)22(24)27-21-18(14)8-9-20-19(21)12-23(13-26-20)11-10-16-4-6-17(25-3)7-5-16/h4-9H,10-13H2,1-3H3
InChIKeyZHFOXNDEHVSDTQ-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.81
Rot. Bonds4

About 9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 2047807) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID2047807
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCOc1ccc(CCN2COc3ccc4c(C)c(C)c(=O)oc4c3C2)cc1
InChIInChI=1S/C22H23NO4/c1-14-15(2)22(24)27-21-18(14)8-9-20-19(21)12-23(13-26-20)11-10-16-4-6-17(25-3)7-5-16/h4-9H,10-13H2,1-3H3
InChIKeyZHFOXNDEHVSDTQ-UHFFFAOYSA-N
XLogP3.81
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397221
9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2044222
4-[2-(4-fluorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
CID 2019388
3-(2-ethoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397234
12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 2014062
9-(3-methoxypropyl)-4-methyl-3-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 25282326
3,4-dimethyl-9-(2-phenylpropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 4271772
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-ethyl-9-[(2-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 20915625
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-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate
CID 4913899
9-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397210

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 2047807) is 9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is COc1ccc(CCN2COc3ccc4c(C)c(C)c(=O)oc4c3C2)cc1.
What is the InChIKey of 9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is ZHFOXNDEHVSDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-14-15(2)22(24)27-21-18(14)8-9-20-19(21)12-23(13-26-20)11-10-16-4-6-17(25-3)7-5-16/h4-9H,10-13H2,1-3H3.
What are the key properties of 9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 365.43 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 2047807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).