4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid

C31H35F4NO4 — CID 122676055

IUPAC4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1ccc(CC23CCN(C(=O)C4(C)CCC(C(=O)O)CC4)C2COc2cc(C(C)(F)C(F)(F)F)ccc23)cc1
InChIInChI=1S/C31H35F4NO4/c1-19-4-6-20(7-5-19)17-30-14-15-36(27(39)28(2)12-10-21(11-13-28)26(37)38)25(30)18-40-24-16-22(8-9-23(24)30)29(3,32)31(33,34)35/h4-9,16,21,25H,10-15,17-18H2,1-3H3,(H,37,38)
InChIKeyNAXYUZGGPMFXPW-UHFFFAOYSA-N
MW561.62 g/mol
LogP6.50
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]-4-methylcyclohexane-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]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 122676055) has the molecular formula C31H35F4NO4 and a molecular weight of 561.62 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]-4-methylcyclohexane-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]-4-methylcyclohexane-1-carboxylic acid
PubChem CID122676055
Molecular FormulaC31H35F4NO4
Molecular Weight561.62 g/mol
Exact Mass561.25
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]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1ccc(CC23CCN(C(=O)C4(C)CCC(C(=O)O)CC4)C2COc2cc(C(C)(F)C(F)(F)F)ccc23)cc1
InChIInChI=1S/C31H35F4NO4/c1-19-4-6-20(7-5-19)17-30-14-15-36(27(39)28(2)12-10-21(11-13-28)26(37)38)25(30)18-40-24-16-22(8-9-23(24)30)29(3,32)31(33,34)35/h4-9,16,21,25H,10-15,17-18H2,1-3H3,(H,37,38)
InChIKeyNAXYUZGGPMFXPW-UHFFFAOYSA-N
XLogP6.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 56.50
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]-4-methylcyclohexane-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]-4-methylcyclohexane-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]-4-methylcyclohexane-1-carboxylic acid (CID 122676055) 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]-4-methylcyclohexane-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]-4-methylcyclohexane-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]-4-methylcyclohexane-1-carboxylic acid is Cc1ccc(CC23CCN(C(=O)C4(C)CCC(C(=O)O)CC4)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]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is NAXYUZGGPMFXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4NO4/c1-19-4-6-20(7-5-19)17-30-14-15-36(27(39)28(2)12-10-21(11-13-28)26(37)38)25(30)18-40-24-16-22(8-9-23(24)30)29(3,32)31(33,34)35/h4-9,16,21,25H,10-15,17-18H2,1-3H3,(H,37,38).
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]-4-methylcyclohexane-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]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 561.62 g/mol, XLogP of 6.50, 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]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 122676055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).