7-benzyl-6,10-dimethyl-3-(2-phenylpropyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one

C29H29NO3 — CID 3633753

IUPAC7-benzyl-6,10-dimethyl-3-(2-phenylpropyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C)c3c(cc12)CN(CC(C)c1ccccc1)CO3
InChIInChI=1S/C29H29NO3/c1-19(23-12-8-5-9-13-23)16-30-17-24-15-25-20(2)26(14-22-10-6-4-7-11-22)29(31)33-28(25)21(3)27(24)32-18-30/h4-13,15,19H,14,16-18H2,1-3H3
InChIKeyJZRGADSHALLJLX-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.96
Rot. Bonds5

About 7-benzyl-6,10-dimethyl-3-(2-phenylpropyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one

7-benzyl-6,10-dimethyl-3-(2-phenylpropyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (PubChem CID 3633753) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 7-benzyl-6,10-dimethyl-3-(2-phenylpropyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.

Molecular Properties

Compound Name7-benzyl-6,10-dimethyl-3-(2-phenylpropyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
PubChem CID3633753
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Name7-benzyl-6,10-dimethyl-3-(2-phenylpropyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C)c3c(cc12)CN(CC(C)c1ccccc1)CO3
InChIInChI=1S/C29H29NO3/c1-19(23-12-8-5-9-13-23)16-30-17-24-15-25-20(2)26(14-22-10-6-4-7-11-22)29(31)33-28(25)21(3)27(24)32-18-30/h4-13,15,19H,14,16-18H2,1-3H3
InChIKeyJZRGADSHALLJLX-UHFFFAOYSA-N
XLogP5.96
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-6,10-dimethyl-3-(2-phenylpropyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The IUPAC name of 7-benzyl-6,10-dimethyl-3-(2-phenylpropyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (CID 3633753) is 7-benzyl-6,10-dimethyl-3-(2-phenylpropyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.
What is the SMILES notation for 7-benzyl-6,10-dimethyl-3-(2-phenylpropyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The canonical SMILES for 7-benzyl-6,10-dimethyl-3-(2-phenylpropyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is Cc1c(Cc2ccccc2)c(=O)oc2c(C)c3c(cc12)CN(CC(C)c1ccccc1)CO3.
What is the InChIKey of 7-benzyl-6,10-dimethyl-3-(2-phenylpropyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The InChIKey is JZRGADSHALLJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c1-19(23-12-8-5-9-13-23)16-30-17-24-15-25-20(2)26(14-22-10-6-4-7-11-22)29(31)33-28(25)21(3)27(24)32-18-30/h4-13,15,19H,14,16-18H2,1-3H3.
What are the key properties of 7-benzyl-6,10-dimethyl-3-(2-phenylpropyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
7-benzyl-6,10-dimethyl-3-(2-phenylpropyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one has a molecular weight of 439.56 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-6,10-dimethyl-3-(2-phenylpropyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is sourced from PubChem (CID 3633753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).