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

C32H35F4NO4 — CID 122676054

IUPAC4-[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
SMILESCc1ccc(CC23CCN(C(=O)C45CCC(C(=O)O)(CC4)CC5)C2COc2cc(C(C)(F)C(F)(F)F)ccc23)cc1
InChIInChI=1S/C32H35F4NO4/c1-20-3-5-21(6-4-20)18-31-15-16-37(26(38)29-9-12-30(13-10-29,14-11-29)27(39)40)25(31)19-41-24-17-22(7-8-23(24)31)28(2,33)32(34,35)36/h3-8,17,25H,9-16,18-19H2,1-2H3,(H,39,40)
InChIKeyLFISSMQISRPGHE-UHFFFAOYSA-N
MW573.63 g/mol
LogP6.64
Rot. Bonds5

About 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

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 (PubChem CID 122676054) has the molecular formula C32H35F4NO4 and a molecular weight of 573.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID122676054
Molecular FormulaC32H35F4NO4
Molecular Weight573.63 g/mol
Exact Mass573.25
IUPAC Name4-[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
SMILESCc1ccc(CC23CCN(C(=O)C45CCC(C(=O)O)(CC4)CC5)C2COc2cc(C(C)(F)C(F)(F)F)ccc23)cc1
InChIInChI=1S/C32H35F4NO4/c1-20-3-5-21(6-4-20)18-31-15-16-37(26(38)29-9-12-30(13-10-29,14-11-29)27(39)40)25(31)19-41-24-17-22(7-8-23(24)31)28(2,33)32(34,35)36/h3-8,17,25H,9-16,18-19H2,1-2H3,(H,39,40)
InChIKeyLFISSMQISRPGHE-UHFFFAOYSA-N
XLogP6.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.63
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CC23CCN(C(=O)C45CCC(C(=O)O)(CC4)CC5)C2COc2cc(C(C)(F)C(F)(F)F)ccc23)cc1.
What is the InChIKey of 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?
The InChIKey is LFISSMQISRPGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F4NO4/c1-20-3-5-21(6-4-20)18-31-15-16-37(26(38)29-9-12-30(13-10-29,14-11-29)27(39)40)25(31)19-41-24-17-22(7-8-23(24)31)28(2,33)32(34,35)36/h3-8,17,25H,9-16,18-19H2,1-2H3,(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 573.63 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122676054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).