3-(3,4-dicarboxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-dicarboxylic acid

C20H16O8 — CID 19693482

IUPAC3-(3,4-dicarboxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-dicarboxylic acid
SMILESCC1CC(c2ccc(C(=O)O)c(C(=O)O)c2)c2c1ccc(C(=O)O)c2C(=O)O
InChIInChI=1S/C20H16O8/c1-8-6-13(9-2-3-11(17(21)22)14(7-9)19(25)26)15-10(8)4-5-12(18(23)24)16(15)20(27)28/h2-5,7-8,13H,6H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyQPWBTLYTNOIFFC-UHFFFAOYSA-N
MW384.34 g/mol
LogP3.12
Rot. Bonds5

About 3-(3,4-dicarboxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-dicarboxylic acid

3-(3,4-dicarboxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-dicarboxylic acid (PubChem CID 19693482) has the molecular formula C20H16O8 and a molecular weight of 384.34 g/mol. Its IUPAC name is 3-(3,4-dicarboxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-dicarboxylic acid.

Molecular Properties

Compound Name3-(3,4-dicarboxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-dicarboxylic acid
PubChem CID19693482
Molecular FormulaC20H16O8
Molecular Weight384.34 g/mol
Exact Mass384.08
IUPAC Name3-(3,4-dicarboxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-dicarboxylic acid
SMILESCC1CC(c2ccc(C(=O)O)c(C(=O)O)c2)c2c1ccc(C(=O)O)c2C(=O)O
InChIInChI=1S/C20H16O8/c1-8-6-13(9-2-3-11(17(21)22)14(7-9)19(25)26)15-10(8)4-5-12(18(23)24)16(15)20(27)28/h2-5,7-8,13H,6H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyQPWBTLYTNOIFFC-UHFFFAOYSA-N
XLogP3.12
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 82146
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AC55649
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CID 20310
9-oxo-9H-fluorenecarboxylic acid
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2-(p-Toluoyl)benzoic acid
CID 66563
2-Methyl-[1,1'-biphenyl]-3-carboxylic acid
CID 17850713
4-Pentyl-4'-biphenylcarboxylic Acid
CID 2063335
4-(4-Heptylphenyl)benzoic Acid
CID 3086355
2,4-Dimethylbenzoic acid
CID 11897
(+-)-Cicloprofen
CID 37589

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dicarboxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-dicarboxylic acid?
The IUPAC name of 3-(3,4-dicarboxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-dicarboxylic acid (CID 19693482) is 3-(3,4-dicarboxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-dicarboxylic acid.
What is the SMILES notation for 3-(3,4-dicarboxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-dicarboxylic acid?
The canonical SMILES for 3-(3,4-dicarboxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-dicarboxylic acid is CC1CC(c2ccc(C(=O)O)c(C(=O)O)c2)c2c1ccc(C(=O)O)c2C(=O)O.
What is the InChIKey of 3-(3,4-dicarboxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-dicarboxylic acid?
The InChIKey is QPWBTLYTNOIFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O8/c1-8-6-13(9-2-3-11(17(21)22)14(7-9)19(25)26)15-10(8)4-5-12(18(23)24)16(15)20(27)28/h2-5,7-8,13H,6H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 3-(3,4-dicarboxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-dicarboxylic acid?
3-(3,4-dicarboxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-dicarboxylic acid has a molecular weight of 384.34 g/mol, XLogP of 3.12, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dicarboxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-dicarboxylic acid is sourced from PubChem (CID 19693482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).