3-(4-chlorophenyl)-9-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

C25H15Cl3F3NO3 — CID 95399899

IUPAC3-(4-chlorophenyl)-9-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESO=c1c(-c2ccc(Cl)cc2)c(C(F)(F)F)oc2c3c(ccc12)OCN(Cc1ccc(Cl)c(Cl)c1)C3
InChIInChI=1S/C25H15Cl3F3NO3/c26-15-4-2-14(3-5-15)21-22(33)16-6-8-20-17(23(16)35-24(21)25(29,30)31)11-32(12-34-20)10-13-1-7-18(27)19(28)9-13/h1-9H,10-12H2
InChIKeyBZZGYOILEXHSMI-UHFFFAOYSA-N
MW540.75 g/mol
LogP7.79
Rot. Bonds3

About 3-(4-chlorophenyl)-9-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

3-(4-chlorophenyl)-9-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (PubChem CID 95399899) has the molecular formula C25H15Cl3F3NO3 and a molecular weight of 540.75 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-9-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-9-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
PubChem CID95399899
Molecular FormulaC25H15Cl3F3NO3
Molecular Weight540.75 g/mol
Exact Mass539.01
IUPAC Name3-(4-chlorophenyl)-9-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESO=c1c(-c2ccc(Cl)cc2)c(C(F)(F)F)oc2c3c(ccc12)OCN(Cc1ccc(Cl)c(Cl)c1)C3
InChIInChI=1S/C25H15Cl3F3NO3/c26-15-4-2-14(3-5-15)21-22(33)16-6-8-20-17(23(16)35-24(21)25(29,30)31)11-32(12-34-20)10-13-1-7-18(27)19(28)9-13/h1-9H,10-12H2
InChIKeyBZZGYOILEXHSMI-UHFFFAOYSA-N
XLogP7.79
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95399903
3-(4-bromophenyl)-9-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397184
2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 162640914
3-(2-bromophenoxy)-9-[(3,4-dichlorophenyl)methyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397374
3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397404
9-[(2,4-dichlorophenyl)methyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397214
methyl 4-[[9-[(4-fluorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 95397345
propyl 4-[[9-[(3,4-dichlorophenyl)methyl]-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 95397297
9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 20915640
3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 2037655
propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 95397308
9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2044222

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-9-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-9-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (CID 95399899) is 3-(4-chlorophenyl)-9-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-9-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-9-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is O=c1c(-c2ccc(Cl)cc2)c(C(F)(F)F)oc2c3c(ccc12)OCN(Cc1ccc(Cl)c(Cl)c1)C3.
What is the InChIKey of 3-(4-chlorophenyl)-9-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The InChIKey is BZZGYOILEXHSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl3F3NO3/c26-15-4-2-14(3-5-15)21-22(33)16-6-8-20-17(23(16)35-24(21)25(29,30)31)11-32(12-34-20)10-13-1-7-18(27)19(28)9-13/h1-9H,10-12H2.
What are the key properties of 3-(4-chlorophenyl)-9-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
3-(4-chlorophenyl)-9-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one has a molecular weight of 540.75 g/mol, XLogP of 7.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-9-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is sourced from PubChem (CID 95399899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).