methyl 7-(4-chlorophenyl)-5-oxo-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate

C28H21ClF3NO3 — CID 22738287

IUPACmethyl 7-(4-chlorophenyl)-5-oxo-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c1c(n2Cc2cccc(C(F)(F)F)c2)CC(c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C28H21ClF3NO3/c1-36-27(35)21-6-3-7-22-25(21)26-23(13-18(14-24(26)34)17-8-10-20(29)11-9-17)33(22)15-16-4-2-5-19(12-16)28(30,31)32/h2-12,18H,13-15H2,1H3
InChIKeyFVFBQWYCUCTPBZ-UHFFFAOYSA-N
MW511.93 g/mol
LogP7.06
Rot. Bonds4

About methyl 7-(4-chlorophenyl)-5-oxo-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate

methyl 7-(4-chlorophenyl)-5-oxo-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate (PubChem CID 22738287) has the molecular formula C28H21ClF3NO3 and a molecular weight of 511.93 g/mol. Its IUPAC name is methyl 7-(4-chlorophenyl)-5-oxo-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-chlorophenyl)-5-oxo-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate
PubChem CID22738287
Molecular FormulaC28H21ClF3NO3
Molecular Weight511.93 g/mol
Exact Mass511.12
IUPAC Namemethyl 7-(4-chlorophenyl)-5-oxo-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c1c(n2Cc2cccc(C(F)(F)F)c2)CC(c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C28H21ClF3NO3/c1-36-27(35)21-6-3-7-22-25(21)26-23(13-18(14-24(26)34)17-8-10-20(29)11-9-17)33(22)15-16-4-2-5-19(12-16)28(30,31)32/h2-12,18H,13-15H2,1H3
InChIKeyFVFBQWYCUCTPBZ-UHFFFAOYSA-N
XLogP7.06
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.93
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 7-(4-chlorophenyl)-5-oxo-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-chlorophenyl)-5-oxo-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate?
The IUPAC name of methyl 7-(4-chlorophenyl)-5-oxo-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate (CID 22738287) is methyl 7-(4-chlorophenyl)-5-oxo-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate.
What is the SMILES notation for methyl 7-(4-chlorophenyl)-5-oxo-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate?
The canonical SMILES for methyl 7-(4-chlorophenyl)-5-oxo-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate is COC(=O)c1cccc2c1c1c(n2Cc2cccc(C(F)(F)F)c2)CC(c2ccc(Cl)cc2)CC1=O.
What is the InChIKey of methyl 7-(4-chlorophenyl)-5-oxo-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate?
The InChIKey is FVFBQWYCUCTPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF3NO3/c1-36-27(35)21-6-3-7-22-25(21)26-23(13-18(14-24(26)34)17-8-10-20(29)11-9-17)33(22)15-16-4-2-5-19(12-16)28(30,31)32/h2-12,18H,13-15H2,1H3.
What are the key properties of methyl 7-(4-chlorophenyl)-5-oxo-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate?
methyl 7-(4-chlorophenyl)-5-oxo-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate has a molecular weight of 511.93 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-chlorophenyl)-5-oxo-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate is sourced from PubChem (CID 22738287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).