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

C27H24ClNO3 — CID 3395780

IUPAC7-benzyl-3-(3-chloro-4-methylphenyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
SMILESCc1ccc(N2COc3c(cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C)C2)cc1Cl
InChIInChI=1S/C27H24ClNO3/c1-16-9-10-21(13-24(16)28)29-14-20-12-22-17(2)23(11-19-7-5-4-6-8-19)27(30)32-26(22)18(3)25(20)31-15-29/h4-10,12-13H,11,14-15H2,1-3H3
InChIKeyQTKAQYZQYPVZDC-UHFFFAOYSA-N
MW445.95 g/mol
LogP6.32
Rot. Bonds3

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

7-benzyl-3-(3-chloro-4-methylphenyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (PubChem CID 3395780) has the molecular formula C27H24ClNO3 and a molecular weight of 445.95 g/mol. Its IUPAC name is 7-benzyl-3-(3-chloro-4-methylphenyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.

Molecular Properties

Compound Name7-benzyl-3-(3-chloro-4-methylphenyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
PubChem CID3395780
Molecular FormulaC27H24ClNO3
Molecular Weight445.95 g/mol
Exact Mass445.14
IUPAC Name7-benzyl-3-(3-chloro-4-methylphenyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
SMILESCc1ccc(N2COc3c(cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C)C2)cc1Cl
InChIInChI=1S/C27H24ClNO3/c1-16-9-10-21(13-24(16)28)29-14-20-12-22-17(2)23(11-19-7-5-4-6-8-19)27(30)32-26(22)18(3)25(20)31-15-29/h4-10,12-13H,11,14-15H2,1-3H3
InChIKeyQTKAQYZQYPVZDC-UHFFFAOYSA-N
XLogP6.32
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-benzyl-3-(3-chloro-4-methylphenyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one with MolForge

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Launch Full Analysis

Related Compounds

7-benzyl-3-(5-chloro-2-methylphenyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3713285
3-benzyl-6-chloro-9-(3-chlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3418220
3-benzyl-6-chloro-4-methyl-9-(2-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3714750
7-benzyl-3-(furan-2-ylmethyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 23605981
3-benzyl-6-chloro-4-methyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3282031
3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3491131
6-(3-chloro-4-methoxyphenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 3697102
3-benzyl-9-(2,4-dichlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3380223
3-benzyl-9-(3-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3825479
3-benzyl-6-chloro-4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3611775
3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3818466
3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 6077520

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-(3-chloro-4-methylphenyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The IUPAC name of 7-benzyl-3-(3-chloro-4-methylphenyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (CID 3395780) is 7-benzyl-3-(3-chloro-4-methylphenyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.
What is the SMILES notation for 7-benzyl-3-(3-chloro-4-methylphenyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The canonical SMILES for 7-benzyl-3-(3-chloro-4-methylphenyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is Cc1ccc(N2COc3c(cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C)C2)cc1Cl.
What is the InChIKey of 7-benzyl-3-(3-chloro-4-methylphenyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The InChIKey is QTKAQYZQYPVZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO3/c1-16-9-10-21(13-24(16)28)29-14-20-12-22-17(2)23(11-19-7-5-4-6-8-19)27(30)32-26(22)18(3)25(20)31-15-29/h4-10,12-13H,11,14-15H2,1-3H3.
What are the key properties of 7-benzyl-3-(3-chloro-4-methylphenyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
7-benzyl-3-(3-chloro-4-methylphenyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one has a molecular weight of 445.95 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-(3-chloro-4-methylphenyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is sourced from PubChem (CID 3395780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).