3-benzyl-9-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C26H19ClF3NO3 — CID 3779278

IUPAC3-benzyl-9-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(c1cc(C(F)(F)F)ccc1Cl)C3
InChIInChI=1S/C26H19ClF3NO3/c1-15-18-8-10-23-20(24(18)34-25(32)19(15)11-16-5-3-2-4-6-16)13-31(14-33-23)22-12-17(26(28,29)30)7-9-21(22)27/h2-10,12H,11,13-14H2,1H3
InChIKeyIYTGSHAZXAVVIR-UHFFFAOYSA-N
MW485.89 g/mol
LogP6.72
Rot. Bonds3

About 3-benzyl-9-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

3-benzyl-9-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3779278) has the molecular formula C26H19ClF3NO3 and a molecular weight of 485.89 g/mol. Its IUPAC name is 3-benzyl-9-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name3-benzyl-9-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID3779278
Molecular FormulaC26H19ClF3NO3
Molecular Weight485.89 g/mol
Exact Mass485.10
IUPAC Name3-benzyl-9-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(c1cc(C(F)(F)F)ccc1Cl)C3
InChIInChI=1S/C26H19ClF3NO3/c1-15-18-8-10-23-20(24(18)34-25(32)19(15)11-16-5-3-2-4-6-16)13-31(14-33-23)22-12-17(26(28,29)30)7-9-21(22)27/h2-10,12H,11,13-14H2,1H3
InChIKeyIYTGSHAZXAVVIR-UHFFFAOYSA-N
XLogP6.72
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.89
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(2-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3714750
3-benzyl-6-chloro-4-methyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3800637
3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3491131
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-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3282031
9-(2,4-difluorophenyl)-3-ethyl-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 22426386
10-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one
CID 4610221
7-benzyl-3-(5-chloro-2-methylphenyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3713285
7-benzyl-3-(3-chloro-4-methylphenyl)-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3395780
3-benzyl-6-chloro-4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3611775

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-9-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 3-benzyl-9-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3779278) is 3-benzyl-9-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 3-benzyl-9-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 3-benzyl-9-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is Cc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(c1cc(C(F)(F)F)ccc1Cl)C3.
What is the InChIKey of 3-benzyl-9-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is IYTGSHAZXAVVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3NO3/c1-15-18-8-10-23-20(24(18)34-25(32)19(15)11-16-5-3-2-4-6-16)13-31(14-33-23)22-12-17(26(28,29)30)7-9-21(22)27/h2-10,12H,11,13-14H2,1H3.
What are the key properties of 3-benzyl-9-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
3-benzyl-9-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 485.89 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-9-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3779278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).