3-benzyl-6-chloro-4-methyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C27H21ClF3NO3 — CID 3800637

IUPAC3-benzyl-6-chloro-4-methyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OCN(Cc1cccc(C(F)(F)F)c1)C3
InChIInChI=1S/C27H21ClF3NO3/c1-16-20-12-23(28)25-22(24(20)35-26(33)21(16)11-17-6-3-2-4-7-17)14-32(15-34-25)13-18-8-5-9-19(10-18)27(29,30)31/h2-10,12H,11,13-15H2,1H3
InChIKeyDXTAYQWLQYFVFA-UHFFFAOYSA-N
MW499.92 g/mol
LogP6.72
Rot. Bonds4

About 3-benzyl-6-chloro-4-methyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

3-benzyl-6-chloro-4-methyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3800637) has the molecular formula C27H21ClF3NO3 and a molecular weight of 499.92 g/mol. Its IUPAC name is 3-benzyl-6-chloro-4-methyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name3-benzyl-6-chloro-4-methyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID3800637
Molecular FormulaC27H21ClF3NO3
Molecular Weight499.92 g/mol
Exact Mass499.12
IUPAC Name3-benzyl-6-chloro-4-methyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OCN(Cc1cccc(C(F)(F)F)c1)C3
InChIInChI=1S/C27H21ClF3NO3/c1-16-20-12-23(28)25-22(24(20)35-26(33)21(16)11-17-6-3-2-4-7-17)14-32(15-34-25)13-18-8-5-9-19(10-18)27(29,30)31/h2-10,12H,11,13-15H2,1H3
InChIKeyDXTAYQWLQYFVFA-UHFFFAOYSA-N
XLogP6.72
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.92
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-6-chloro-9-[(2,4-dichlorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 5112869
6-chloro-4-ethyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3787879
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-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-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3282031
3-benzyl-6-chloro-4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3611775
3-benzyl-9-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3779278
methyl 2-[6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
CID 28934655
3-[[3-(trifluoromethyl)phenyl]methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 5184301
6-chloro-4-methyl-9-[(4-methylphenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2025195
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-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 6077520

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-chloro-4-methyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 3-benzyl-6-chloro-4-methyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3800637) is 3-benzyl-6-chloro-4-methyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 3-benzyl-6-chloro-4-methyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 3-benzyl-6-chloro-4-methyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is Cc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OCN(Cc1cccc(C(F)(F)F)c1)C3.
What is the InChIKey of 3-benzyl-6-chloro-4-methyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is DXTAYQWLQYFVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3NO3/c1-16-20-12-23(28)25-22(24(20)35-26(33)21(16)11-17-6-3-2-4-7-17)14-32(15-34-25)13-18-8-5-9-19(10-18)27(29,30)31/h2-10,12H,11,13-15H2,1H3.
What are the key properties of 3-benzyl-6-chloro-4-methyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
3-benzyl-6-chloro-4-methyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 499.92 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-chloro-4-methyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3800637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).