4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid

C29H25F4NO4 — CID 122676149

IUPAC4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid
SMILESCC(F)(c1ccc2c(c1)OCC1N(C(=O)c3ccc(C(=O)O)cc3)CCC21Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C29H25F4NO4/c1-27(30,29(31,32)33)21-11-12-22-23(15-21)38-17-24-28(22,16-18-5-3-2-4-6-18)13-14-34(24)25(35)19-7-9-20(10-8-19)26(36)37/h2-12,15,24H,13-14,16-17H2,1H3,(H,36,37)
InChIKeyGPDKGGIMAIUVBR-UHFFFAOYSA-N
MW527.51 g/mol
LogP5.92
Rot. Bonds5

About 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid

4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid (PubChem CID 122676149) has the molecular formula C29H25F4NO4 and a molecular weight of 527.51 g/mol. Its IUPAC name is 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid
PubChem CID122676149
Molecular FormulaC29H25F4NO4
Molecular Weight527.51 g/mol
Exact Mass527.17
IUPAC Name4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid
SMILESCC(F)(c1ccc2c(c1)OCC1N(C(=O)c3ccc(C(=O)O)cc3)CCC21Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C29H25F4NO4/c1-27(30,29(31,32)33)21-11-12-22-23(15-21)38-17-24-28(22,16-18-5-3-2-4-6-18)13-14-34(24)25(35)19-7-9-20(10-8-19)26(36)37/h2-12,15,24H,13-14,16-17H2,1H3,(H,36,37)
InChIKeyGPDKGGIMAIUVBR-UHFFFAOYSA-N
XLogP5.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
CID 122676075
4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 122676054
4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-1-methylcyclohexane-1-carboxylic acid
CID 122676123
4-[7-(1,1,1,2-tetrafluoropropan-2-yl)-9b-[[4-(trifluoromethyl)phenyl]methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
CID 122676158
4-[9b-[(3-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
CID 122676287
5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzene-1,3-dicarboxylic acid
CID 122676313
6-[8b-[(4-fluorophenyl)methyl]-6-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carbonyl]-4H-chromen-3-one
CID 148953357
4-[9b-benzyl-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid
CID 122676595
4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid
CID 122678808
5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,3-dihydroisoindol-1-one
CID 122676308
4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid
CID 122676318
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
CID 122676732

Frequently Asked Questions

What is the IUPAC name of 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid?
The IUPAC name of 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid (CID 122676149) is 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid.
What is the SMILES notation for 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid?
The canonical SMILES for 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid is CC(F)(c1ccc2c(c1)OCC1N(C(=O)c3ccc(C(=O)O)cc3)CCC21Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid?
The InChIKey is GPDKGGIMAIUVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4NO4/c1-27(30,29(31,32)33)21-11-12-22-23(15-21)38-17-24-28(22,16-18-5-3-2-4-6-18)13-14-34(24)25(35)19-7-9-20(10-8-19)26(36)37/h2-12,15,24H,13-14,16-17H2,1H3,(H,36,37).
What are the key properties of 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid?
4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid has a molecular weight of 527.51 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid is sourced from PubChem (CID 122676149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).