4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid

C19H14O10 — CID 134587594

IUPAC4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid
SMILESO=C(O)CC(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C19H14O10/c20-15(21)7-12(8-1-3-10(16(22)23)13(5-8)18(26)27)9-2-4-11(17(24)25)14(6-9)19(28)29/h1-6,12H,7H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyKMVNOFBMDODRRX-UHFFFAOYSA-N
MW402.31 g/mol
LogP2.09
Rot. Bonds8

About 4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid

4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid (PubChem CID 134587594) has the molecular formula C19H14O10 and a molecular weight of 402.31 g/mol. Its IUPAC name is 4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid.

Molecular Properties

Compound Name4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid
PubChem CID134587594
Molecular FormulaC19H14O10
Molecular Weight402.31 g/mol
Exact Mass402.06
IUPAC Name4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid
SMILESO=C(O)CC(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C19H14O10/c20-15(21)7-12(8-1-3-10(16(22)23)13(5-8)18(26)27)9-2-4-11(17(24)25)14(6-9)19(28)29/h1-6,12H,7H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyKMVNOFBMDODRRX-UHFFFAOYSA-N
XLogP2.09
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,6-dimethylheptan-4-yl)phthalic acid
CID 175002799
2-(3,4-dicarboxyphenyl)ethane-1,1,1,2-tetracarboxylic acid
CID 174868756
4-[[3-carboxy-4-[2-carboxy-4-[(3,4-dicarboxyphenyl)-hydroxymethyl]benzoyl]oxycarbonylphenyl]-hydroxymethyl]phthalic acid
CID 22214445
5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid
CID 117373279
3-(3,4-dimethylphenyl)-3-phenylpropanoic acid
CID 166063960
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid
CID 174963783
4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid
CID 22709094
2-(2-carboxy-1-phenylethyl)benzoic acid
CID 67733190
4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid
CID 21273771
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443

Frequently Asked Questions

What is the IUPAC name of 4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid?
The IUPAC name of 4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid (CID 134587594) is 4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid.
What is the SMILES notation for 4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid?
The canonical SMILES for 4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid is O=C(O)CC(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid?
The InChIKey is KMVNOFBMDODRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O10/c20-15(21)7-12(8-1-3-10(16(22)23)13(5-8)18(26)27)9-2-4-11(17(24)25)14(6-9)19(28)29/h1-6,12H,7H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid?
4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid has a molecular weight of 402.31 g/mol, XLogP of 2.09, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid is sourced from PubChem (CID 134587594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).