3-[(2,3-dicarboxyphenyl)methyl]phthalic acid;4-[(3,4-dicarboxyphenyl)methyl]phthalic acid

C34H24O16 — CID 158991172

IUPAC3-[(2,3-dicarboxyphenyl)methyl]phthalic acid;4-[(3,4-dicarboxyphenyl)methyl]phthalic acid
SMILESO=C(O)c1ccc(Cc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.O=C(O)c1cccc(Cc2cccc(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/2C17H12O8/c18-14(19)10-3-1-8(6-12(10)16(22)23)5-9-2-4-11(15(20)21)13(7-9)17(24)25;18-14(19)10-5-1-3-8(12(10)16(22)23)7-9-4-2-6-11(15(20)21)13(9)17(24)25/h1-4,6-7H,5H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25);1-6H,7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyJQEGZKBWFRGCKT-UHFFFAOYSA-N
MW688.55 g/mol
LogP4.14
Rot. Bonds12

About 3-[(2,3-dicarboxyphenyl)methyl]phthalic acid;4-[(3,4-dicarboxyphenyl)methyl]phthalic acid

3-[(2,3-dicarboxyphenyl)methyl]phthalic acid;4-[(3,4-dicarboxyphenyl)methyl]phthalic acid (PubChem CID 158991172) has the molecular formula C34H24O16 and a molecular weight of 688.55 g/mol. Its IUPAC name is 3-[(2,3-dicarboxyphenyl)methyl]phthalic acid;4-[(3,4-dicarboxyphenyl)methyl]phthalic acid.

Molecular Properties

Compound Name3-[(2,3-dicarboxyphenyl)methyl]phthalic acid;4-[(3,4-dicarboxyphenyl)methyl]phthalic acid
PubChem CID158991172
Molecular FormulaC34H24O16
Molecular Weight688.55 g/mol
Exact Mass688.11
IUPAC Name3-[(2,3-dicarboxyphenyl)methyl]phthalic acid;4-[(3,4-dicarboxyphenyl)methyl]phthalic acid
SMILESO=C(O)c1ccc(Cc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.O=C(O)c1cccc(Cc2cccc(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/2C17H12O8/c18-14(19)10-3-1-8(6-12(10)16(22)23)5-9-2-4-11(15(20)21)13(7-9)17(24)25;18-14(19)10-5-1-3-8(12(10)16(22)23)7-9-4-2-6-11(15(20)21)13(9)17(24)25/h1-4,6-7H,5H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25);1-6H,7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyJQEGZKBWFRGCKT-UHFFFAOYSA-N
XLogP4.14
TPSA298.40 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.55
LogP ≤ 54.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid;3-[(2,3-dicarboxyphenyl)methyl]phthalic acid
CID 87859075
3-propylphthalic acid;4-propylphthalic acid
CID 159854909
4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid
CID 22709094
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
4-[2-[2-(3,4-dicarboxyphenyl)acetyl]oxy-2-oxoethyl]phthalic acid
CID 162070629
3-benzylbenzene-1,2,4-tricarboxylic acid
CID 175791914
benzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid
CID 166709208
4-(aminomethyl)phthalic acid;hydrochloride
CID 138040223
4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
CID 19980721
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
barium(2+);benzene-1,2,3-tricarboxylic acid;hydride
CID 174613618

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dicarboxyphenyl)methyl]phthalic acid;4-[(3,4-dicarboxyphenyl)methyl]phthalic acid?
The IUPAC name of 3-[(2,3-dicarboxyphenyl)methyl]phthalic acid;4-[(3,4-dicarboxyphenyl)methyl]phthalic acid (CID 158991172) is 3-[(2,3-dicarboxyphenyl)methyl]phthalic acid;4-[(3,4-dicarboxyphenyl)methyl]phthalic acid.
What is the SMILES notation for 3-[(2,3-dicarboxyphenyl)methyl]phthalic acid;4-[(3,4-dicarboxyphenyl)methyl]phthalic acid?
The canonical SMILES for 3-[(2,3-dicarboxyphenyl)methyl]phthalic acid;4-[(3,4-dicarboxyphenyl)methyl]phthalic acid is O=C(O)c1ccc(Cc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.O=C(O)c1cccc(Cc2cccc(C(=O)O)c2C(=O)O)c1C(=O)O.
What is the InChIKey of 3-[(2,3-dicarboxyphenyl)methyl]phthalic acid;4-[(3,4-dicarboxyphenyl)methyl]phthalic acid?
The InChIKey is JQEGZKBWFRGCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12O8/c18-14(19)10-3-1-8(6-12(10)16(22)23)5-9-2-4-11(15(20)21)13(7-9)17(24)25;18-14(19)10-5-1-3-8(12(10)16(22)23)7-9-4-2-6-11(15(20)21)13(9)17(24)25/h1-4,6-7H,5H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25);1-6H,7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 3-[(2,3-dicarboxyphenyl)methyl]phthalic acid;4-[(3,4-dicarboxyphenyl)methyl]phthalic acid?
3-[(2,3-dicarboxyphenyl)methyl]phthalic acid;4-[(3,4-dicarboxyphenyl)methyl]phthalic acid has a molecular weight of 688.55 g/mol, XLogP of 4.14, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dicarboxyphenyl)methyl]phthalic acid;4-[(3,4-dicarboxyphenyl)methyl]phthalic acid is sourced from PubChem (CID 158991172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).