4-[4-[5-(2,4-dicarboxyphenoxy)-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]benzene-1,3-dicarboxylic acid

C34H28O10 — CID 142730108

IUPAC4-[4-[5-(2,4-dicarboxyphenoxy)-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]benzene-1,3-dicarboxylic acid
SMILESCC1(C)CC(C)(c2ccc(Oc3ccc(C(=O)O)cc3C(=O)O)cc2)c2ccc(Oc3ccc(C(=O)O)cc3C(=O)O)cc21
InChIInChI=1S/C34H28O10/c1-33(2)17-34(3,20-6-8-21(9-7-20)43-27-12-4-18(29(35)36)14-23(27)31(39)40)25-11-10-22(16-26(25)33)44-28-13-5-19(30(37)38)15-24(28)32(41)42/h4-16H,17H2,1-3H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyRSXOGRLWHQUUMG-UHFFFAOYSA-N
MW596.59 g/mol
LogP7.05
Rot. Bonds9

About 4-[4-[5-(2,4-dicarboxyphenoxy)-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]benzene-1,3-dicarboxylic acid

4-[4-[5-(2,4-dicarboxyphenoxy)-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]benzene-1,3-dicarboxylic acid (PubChem CID 142730108) has the molecular formula C34H28O10 and a molecular weight of 596.59 g/mol. Its IUPAC name is 4-[4-[5-(2,4-dicarboxyphenoxy)-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[4-[5-(2,4-dicarboxyphenoxy)-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]benzene-1,3-dicarboxylic acid
PubChem CID142730108
Molecular FormulaC34H28O10
Molecular Weight596.59 g/mol
Exact Mass596.17
IUPAC Name4-[4-[5-(2,4-dicarboxyphenoxy)-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]benzene-1,3-dicarboxylic acid
SMILESCC1(C)CC(C)(c2ccc(Oc3ccc(C(=O)O)cc3C(=O)O)cc2)c2ccc(Oc3ccc(C(=O)O)cc3C(=O)O)cc21
InChIInChI=1S/C34H28O10/c1-33(2)17-34(3,20-6-8-21(9-7-20)43-27-12-4-18(29(35)36)14-23(27)31(39)40)25-11-10-22(16-26(25)33)44-28-13-5-19(30(37)38)15-24(28)32(41)42/h4-16H,17H2,1-3H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyRSXOGRLWHQUUMG-UHFFFAOYSA-N
XLogP7.05
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.59
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid
CID 122207296
1,1,3-trimethyl-5-(4-methylphenoxy)-3-[4-(4-methylphenoxy)phenyl]-2H-indene
CID 148646506
2-methyl-1-[4-[1,3,3-trimethyl-5-(2-methylpropanoyl)-2H-inden-1-yl]phenyl]propan-1-one
CID 15724698
5-(4-carboxyphenoxy)-2-methoxybenzoic acid
CID 162997010
phenyl 1,1,3-trimethyl-3-(4-phenoxycarbonylphenyl)-2H-indene-5-carboxylate
CID 91744404
5-methoxy-3-(4-methoxyphenyl)-1,1,3-trimethyl-2H-indene
CID 624568
(3S)-3-(4-carboxylatophenyl)-1,1,3-trimethyl-2H-indene-5-carboxylate
CID 7358912
5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid
CID 139816343
2-(4-ethoxyphenoxy)terephthalic acid
CID 19865560
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236
(6-bromo-1,3,3-trimethyl-1-phenyl-2H-inden-5-yl) trifluoromethanesulfonate
CID 163441852
2-(4-propan-2-yloxyphenoxy)terephthalic acid
CID 19865536

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2,4-dicarboxyphenoxy)-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[4-[5-(2,4-dicarboxyphenoxy)-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]benzene-1,3-dicarboxylic acid (CID 142730108) is 4-[4-[5-(2,4-dicarboxyphenoxy)-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[4-[5-(2,4-dicarboxyphenoxy)-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[4-[5-(2,4-dicarboxyphenoxy)-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]benzene-1,3-dicarboxylic acid is CC1(C)CC(C)(c2ccc(Oc3ccc(C(=O)O)cc3C(=O)O)cc2)c2ccc(Oc3ccc(C(=O)O)cc3C(=O)O)cc21.
What is the InChIKey of 4-[4-[5-(2,4-dicarboxyphenoxy)-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]benzene-1,3-dicarboxylic acid?
The InChIKey is RSXOGRLWHQUUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O10/c1-33(2)17-34(3,20-6-8-21(9-7-20)43-27-12-4-18(29(35)36)14-23(27)31(39)40)25-11-10-22(16-26(25)33)44-28-13-5-19(30(37)38)15-24(28)32(41)42/h4-16H,17H2,1-3H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 4-[4-[5-(2,4-dicarboxyphenoxy)-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]benzene-1,3-dicarboxylic acid?
4-[4-[5-(2,4-dicarboxyphenoxy)-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]benzene-1,3-dicarboxylic acid has a molecular weight of 596.59 g/mol, XLogP of 7.05, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(2,4-dicarboxyphenoxy)-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 142730108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).