3-[(2-methoxyphenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one

C21H21NO4 — CID 4913865

IUPAC3-[(2-methoxyphenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
SMILESCOc1ccccc1CN1COc2c(cc3c(C)cc(=O)oc3c2C)C1
InChIInChI=1S/C21H21NO4/c1-13-8-19(23)26-21-14(2)20-16(9-17(13)21)11-22(12-25-20)10-15-6-4-5-7-18(15)24-3/h4-9H,10-12H2,1-3H3
InChIKeyWBCVHCVZUGFCLX-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.77
Rot. Bonds3

About 3-[(2-methoxyphenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one

3-[(2-methoxyphenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (PubChem CID 4913865) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
PubChem CID4913865
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name3-[(2-methoxyphenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
SMILESCOc1ccccc1CN1COc2c(cc3c(C)cc(=O)oc3c2C)C1
InChIInChI=1S/C21H21NO4/c1-13-8-19(23)26-21-14(2)20-16(9-17(13)21)11-22(12-25-20)10-15-6-4-5-7-18(15)24-3/h4-9H,10-12H2,1-3H3
InChIKeyWBCVHCVZUGFCLX-UHFFFAOYSA-N
XLogP3.77
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.77
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-[(2-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4913843
3-[(3-chlorophenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4913845
3-(furan-2-ylmethyl)-6-(4-methoxyphenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4913878
6-(4-methoxyphenyl)-10-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4975701
3-ethyl-9-[(2-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 20915625
6-butyl-3-[(3,4-dichlorophenyl)methyl]-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3692037
10-methyl-3-[[(2S)-oxolan-2-yl]methyl]-6-phenyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 7679113
10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one
CID 3847450
2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 4896897
7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 23605981
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
1-[(2-methoxyphenyl)methyl]pyrrolidin-3-one
CID 23053179

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The IUPAC name of 3-[(2-methoxyphenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (CID 4913865) is 3-[(2-methoxyphenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is COc1ccccc1CN1COc2c(cc3c(C)cc(=O)oc3c2C)C1.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The InChIKey is WBCVHCVZUGFCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-8-19(23)26-21-14(2)20-16(9-17(13)21)11-22(12-25-20)10-15-6-4-5-7-18(15)24-3/h4-9H,10-12H2,1-3H3.
What are the key properties of 3-[(2-methoxyphenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
3-[(2-methoxyphenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one has a molecular weight of 351.40 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is sourced from PubChem (CID 4913865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).