10-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one

C23H19ClF3NO3 — CID 4610221

IUPAC10-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one
SMILESCc1c2c(cc3c4c(c(=O)oc13)CCCC4)CN(c1cc(C(F)(F)F)ccc1Cl)CO2
InChIInChI=1S/C23H19ClF3NO3/c1-12-20-13(8-17-15-4-2-3-5-16(15)22(29)31-21(12)17)10-28(11-30-20)19-9-14(23(25,26)27)6-7-18(19)24/h6-9H,2-5,10-11H2,1H3
InChIKeyURPGXYPUNZMGNG-UHFFFAOYSA-N
MW449.86 g/mol
LogP6.01
Rot. Bonds1

About 10-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one

10-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one (PubChem CID 4610221) has the molecular formula C23H19ClF3NO3 and a molecular weight of 449.86 g/mol. Its IUPAC name is 10-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one.

Molecular Properties

Compound Name10-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one
PubChem CID4610221
Molecular FormulaC23H19ClF3NO3
Molecular Weight449.86 g/mol
Exact Mass449.10
IUPAC Name10-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one
SMILESCc1c2c(cc3c4c(c(=O)oc13)CCCC4)CN(c1cc(C(F)(F)F)ccc1Cl)CO2
InChIInChI=1S/C23H19ClF3NO3/c1-12-20-13(8-17-15-4-2-3-5-16(15)22(29)31-21(12)17)10-28(11-30-20)19-9-14(23(25,26)27)6-7-18(19)24/h6-9H,2-5,10-11H2,1H3
InChIKeyURPGXYPUNZMGNG-UHFFFAOYSA-N
XLogP6.01
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.86
LogP ≤ 56.01
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 10-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one?
The IUPAC name of 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) is 10-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one.
What is the SMILES notation for 10-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one?
The canonical SMILES for 10-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one is Cc1c2c(cc3c4c(c(=O)oc13)CCCC4)CN(c1cc(C(F)(F)F)ccc1Cl)CO2.
What is the InChIKey of 10-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one?
The InChIKey is URPGXYPUNZMGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3NO3/c1-12-20-13(8-17-15-4-2-3-5-16(15)22(29)31-21(12)17)10-28(11-30-20)19-9-14(23(25,26)27)6-7-18(19)24/h6-9H,2-5,10-11H2,1H3.
What are the key properties of 10-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one?
10-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one has a molecular weight of 449.86 g/mol, XLogP of 6.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one is sourced from PubChem (CID 4610221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).