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

C30H33F4NO4 — CID 122676057

IUPAC4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CC23CCN(C(=O)C4CCC(C(=O)O)CC4)C2COc2cc(C(C)(F)C(F)(F)F)ccc23)cc1
InChIInChI=1S/C30H33F4NO4/c1-18-3-5-19(6-4-18)16-29-13-14-35(26(36)20-7-9-21(10-8-20)27(37)38)25(29)17-39-24-15-22(11-12-23(24)29)28(2,31)30(32,33)34/h3-6,11-12,15,20-21,25H,7-10,13-14,16-17H2,1-2H3,(H,37,38)
InChIKeyMNMZHOXBYZEKMO-UHFFFAOYSA-N
MW547.59 g/mol
LogP6.11
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]cyclohexane-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]cyclohexane-1-carboxylic acid (PubChem CID 122676057) has the molecular formula C30H33F4NO4 and a molecular weight of 547.59 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]cyclohexane-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]cyclohexane-1-carboxylic acid
PubChem CID122676057
Molecular FormulaC30H33F4NO4
Molecular Weight547.59 g/mol
Exact Mass547.23
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]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CC23CCN(C(=O)C4CCC(C(=O)O)CC4)C2COc2cc(C(C)(F)C(F)(F)F)ccc23)cc1
InChIInChI=1S/C30H33F4NO4/c1-18-3-5-19(6-4-18)16-29-13-14-35(26(36)20-7-9-21(10-8-20)27(37)38)25(29)17-39-24-15-22(11-12-23(24)29)28(2,31)30(32,33)34/h3-6,11-12,15,20-21,25H,7-10,13-14,16-17H2,1-2H3,(H,37,38)
InChIKeyMNMZHOXBYZEKMO-UHFFFAOYSA-N
XLogP6.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 56.11
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]cyclohexane-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]cyclohexane-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]cyclohexane-1-carboxylic acid (CID 122676057) 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]cyclohexane-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]cyclohexane-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]cyclohexane-1-carboxylic acid is Cc1ccc(CC23CCN(C(=O)C4CCC(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]cyclohexane-1-carboxylic acid?
The InChIKey is MNMZHOXBYZEKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F4NO4/c1-18-3-5-19(6-4-18)16-29-13-14-35(26(36)20-7-9-21(10-8-20)27(37)38)25(29)17-39-24-15-22(11-12-23(24)29)28(2,31)30(32,33)34/h3-6,11-12,15,20-21,25H,7-10,13-14,16-17H2,1-2H3,(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]cyclohexane-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]cyclohexane-1-carboxylic acid has a molecular weight of 547.59 g/mol, XLogP of 6.11, 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122676057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).