3-(4-carboxyphenyl)-1,1,3-trimethyl-2H-indene-5-carboxylic acid;phenol

C32H32O6 — CID 23456846

IUPAC3-(4-carboxyphenyl)-1,1,3-trimethyl-2H-indene-5-carboxylic acid;phenol
SMILESCC1(C)CC(C)(c2ccc(C(=O)O)cc2)c2cc(C(=O)O)ccc21.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C20H20O4.2C6H6O/c1-19(2)11-20(3,14-7-4-12(5-8-14)17(21)22)16-10-13(18(23)24)6-9-15(16)19;2*7-6-4-2-1-3-5-6/h4-10H,11H2,1-3H3,(H,21,22)(H,23,24);2*1-5,7H
InChIKeyRDOUUVTYTAPYBE-UHFFFAOYSA-N
MW512.60 g/mol
LogP6.85
Rot. Bonds3

About 3-(4-carboxyphenyl)-1,1,3-trimethyl-2H-indene-5-carboxylic acid;phenol

3-(4-carboxyphenyl)-1,1,3-trimethyl-2H-indene-5-carboxylic acid;phenol (PubChem CID 23456846) has the molecular formula C32H32O6 and a molecular weight of 512.60 g/mol. Its IUPAC name is 3-(4-carboxyphenyl)-1,1,3-trimethyl-2H-indene-5-carboxylic acid;phenol.

Molecular Properties

Compound Name3-(4-carboxyphenyl)-1,1,3-trimethyl-2H-indene-5-carboxylic acid;phenol
PubChem CID23456846
Molecular FormulaC32H32O6
Molecular Weight512.60 g/mol
Exact Mass512.22
IUPAC Name3-(4-carboxyphenyl)-1,1,3-trimethyl-2H-indene-5-carboxylic acid;phenol
SMILESCC1(C)CC(C)(c2ccc(C(=O)O)cc2)c2cc(C(=O)O)ccc21.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C20H20O4.2C6H6O/c1-19(2)11-20(3,14-7-4-12(5-8-14)17(21)22)16-10-13(18(23)24)6-9-15(16)19;2*7-6-4-2-1-3-5-6/h4-10H,11H2,1-3H3,(H,21,22)(H,23,24);2*1-5,7H
InChIKeyRDOUUVTYTAPYBE-UHFFFAOYSA-N
XLogP6.85
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxyphenyl)-1,1,3-trimethyl-2H-indene-5-carboxylic acid;phenol?
The IUPAC name of 3-(4-carboxyphenyl)-1,1,3-trimethyl-2H-indene-5-carboxylic acid;phenol (CID 23456846) is 3-(4-carboxyphenyl)-1,1,3-trimethyl-2H-indene-5-carboxylic acid;phenol.
What is the SMILES notation for 3-(4-carboxyphenyl)-1,1,3-trimethyl-2H-indene-5-carboxylic acid;phenol?
The canonical SMILES for 3-(4-carboxyphenyl)-1,1,3-trimethyl-2H-indene-5-carboxylic acid;phenol is CC1(C)CC(C)(c2ccc(C(=O)O)cc2)c2cc(C(=O)O)ccc21.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of 3-(4-carboxyphenyl)-1,1,3-trimethyl-2H-indene-5-carboxylic acid;phenol?
The InChIKey is RDOUUVTYTAPYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4.2C6H6O/c1-19(2)11-20(3,14-7-4-12(5-8-14)17(21)22)16-10-13(18(23)24)6-9-15(16)19;2*7-6-4-2-1-3-5-6/h4-10H,11H2,1-3H3,(H,21,22)(H,23,24);2*1-5,7H.
What are the key properties of 3-(4-carboxyphenyl)-1,1,3-trimethyl-2H-indene-5-carboxylic acid;phenol?
3-(4-carboxyphenyl)-1,1,3-trimethyl-2H-indene-5-carboxylic acid;phenol has a molecular weight of 512.60 g/mol, XLogP of 6.85, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxyphenyl)-1,1,3-trimethyl-2H-indene-5-carboxylic acid;phenol is sourced from PubChem (CID 23456846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).