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

C21H17ClF3NO3 — CID 3787879

IUPAC6-chloro-4-ethyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(Cc1cccc(C(F)(F)F)c1)C3
InChIInChI=1S/C21H17ClF3NO3/c1-2-13-7-18(27)29-19-15(13)8-17(22)20-16(19)10-26(11-28-20)9-12-4-3-5-14(6-12)21(23,24)25/h3-8H,2,9-11H2,1H3
InChIKeyCMHZIIGEAYAPRY-UHFFFAOYSA-N
MW423.82 g/mol
LogP5.38
Rot. Bonds3

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

6-chloro-4-ethyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3787879) has the molecular formula C21H17ClF3NO3 and a molecular weight of 423.82 g/mol. Its IUPAC name is 6-chloro-4-ethyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-4-ethyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID3787879
Molecular FormulaC21H17ClF3NO3
Molecular Weight423.82 g/mol
Exact Mass423.08
IUPAC Name6-chloro-4-ethyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(Cc1cccc(C(F)(F)F)c1)C3
InChIInChI=1S/C21H17ClF3NO3/c1-2-13-7-18(27)29-19-15(13)8-17(22)20-16(19)10-26(11-28-20)9-12-4-3-5-14(6-12)21(23,24)25/h3-8H,2,9-11H2,1H3
InChIKeyCMHZIIGEAYAPRY-UHFFFAOYSA-N
XLogP5.38
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 55.38
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-4-methyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3800637
4-propyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3751746
4-butyl-6-chloro-9-[(3-methoxyphenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 23605961
6-chloro-9-[(4-methoxyphenyl)methyl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2020575
6-chloro-9-(3-chlorophenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3769534
6-chloro-4-methyl-9-[(4-methylphenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2025195
6-chloro-4-propyl-9-[2-(trifluoromethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3742678
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-phenyl-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 4971293
6-chloro-9-(4-ethoxyphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3721926
methyl 2-(6-chloro-4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate
CID 3814913
8-chloro-4-(pyridin-3-ylmethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
CID 4973221

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-ethyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 6-chloro-4-ethyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3787879) is 6-chloro-4-ethyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 6-chloro-4-ethyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 6-chloro-4-ethyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is CCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(Cc1cccc(C(F)(F)F)c1)C3.
What is the InChIKey of 6-chloro-4-ethyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is CMHZIIGEAYAPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO3/c1-2-13-7-18(27)29-19-15(13)8-17(22)20-16(19)10-26(11-28-20)9-12-4-3-5-14(6-12)21(23,24)25/h3-8H,2,9-11H2,1H3.
What are the key properties of 6-chloro-4-ethyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
6-chloro-4-ethyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 423.82 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-ethyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3787879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).