9,9-bis[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluorene-2-carboxylic acid

C42H42O6 — CID 163702231

IUPAC9,9-bis[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluorene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(Cc1ccc(C(=O)C3(O)CCCCC3)cc1)(Cc1ccc(C(=O)C3(O)CCCCC3)cc1)c1ccccc1-2
InChIInChI=1S/C42H42O6/c43-37(41(47)21-5-1-6-22-41)30-15-11-28(12-16-30)26-40(27-29-13-17-31(18-14-29)38(44)42(48)23-7-2-8-24-42)35-10-4-3-9-33(35)34-20-19-32(39(45)46)25-36(34)40/h3-4,9-20,25,47-48H,1-2,5-8,21-24,26-27H2,(H,45,46)
InChIKeyKCABDDYALHVVOB-UHFFFAOYSA-N
MW642.79 g/mol
LogP7.89
Rot. Bonds9

About 9,9-bis[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluorene-2-carboxylic acid

9,9-bis[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluorene-2-carboxylic acid (PubChem CID 163702231) has the molecular formula C42H42O6 and a molecular weight of 642.79 g/mol. Its IUPAC name is 9,9-bis[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluorene-2-carboxylic acid.

Molecular Properties

Compound Name9,9-bis[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluorene-2-carboxylic acid
PubChem CID163702231
Molecular FormulaC42H42O6
Molecular Weight642.79 g/mol
Exact Mass642.30
IUPAC Name9,9-bis[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluorene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(Cc1ccc(C(=O)C3(O)CCCCC3)cc1)(Cc1ccc(C(=O)C3(O)CCCCC3)cc1)c1ccccc1-2
InChIInChI=1S/C42H42O6/c43-37(41(47)21-5-1-6-22-41)30-15-11-28(12-16-30)26-40(27-29-13-17-31(18-14-29)38(44)42(48)23-7-2-8-24-42)35-10-4-3-9-33(35)34-20-19-32(39(45)46)25-36(34)40/h3-4,9-20,25,47-48H,1-2,5-8,21-24,26-27H2,(H,45,46)
InChIKeyKCABDDYALHVVOB-UHFFFAOYSA-N
XLogP7.89
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9,9-bis[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluorene-2-carboxylic acid?
The IUPAC name of 9,9-bis[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluorene-2-carboxylic acid (CID 163702231) is 9,9-bis[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluorene-2-carboxylic acid.
What is the SMILES notation for 9,9-bis[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluorene-2-carboxylic acid?
The canonical SMILES for 9,9-bis[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluorene-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(Cc1ccc(C(=O)C3(O)CCCCC3)cc1)(Cc1ccc(C(=O)C3(O)CCCCC3)cc1)c1ccccc1-2.
What is the InChIKey of 9,9-bis[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluorene-2-carboxylic acid?
The InChIKey is KCABDDYALHVVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42O6/c43-37(41(47)21-5-1-6-22-41)30-15-11-28(12-16-30)26-40(27-29-13-17-31(18-14-29)38(44)42(48)23-7-2-8-24-42)35-10-4-3-9-33(35)34-20-19-32(39(45)46)25-36(34)40/h3-4,9-20,25,47-48H,1-2,5-8,21-24,26-27H2,(H,45,46).
What are the key properties of 9,9-bis[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluorene-2-carboxylic acid?
9,9-bis[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluorene-2-carboxylic acid has a molecular weight of 642.79 g/mol, XLogP of 7.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluorene-2-carboxylic acid is sourced from PubChem (CID 163702231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).