4-[4-carboxy-4-(3-carboxyphenyl)cyclohexa-1,5-dien-1-yl]phthalic acid

C22H16O8 — CID 67829919

IUPAC4-[4-carboxy-4-(3-carboxyphenyl)cyclohexa-1,5-dien-1-yl]phthalic acid
SMILESO=C(O)c1cccc(C2(C(=O)O)C=CC(c3ccc(C(=O)O)c(C(=O)O)c3)=CC2)c1
InChIInChI=1S/C22H16O8/c23-18(24)14-2-1-3-15(10-14)22(21(29)30)8-6-12(7-9-22)13-4-5-16(19(25)26)17(11-13)20(27)28/h1-8,10-11H,9H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyNBAIYIUKPNCZPA-UHFFFAOYSA-N
MW408.36 g/mol
LogP3.15
Rot. Bonds6

About 4-[4-carboxy-4-(3-carboxyphenyl)cyclohexa-1,5-dien-1-yl]phthalic acid

4-[4-carboxy-4-(3-carboxyphenyl)cyclohexa-1,5-dien-1-yl]phthalic acid (PubChem CID 67829919) has the molecular formula C22H16O8 and a molecular weight of 408.36 g/mol. Its IUPAC name is 4-[4-carboxy-4-(3-carboxyphenyl)cyclohexa-1,5-dien-1-yl]phthalic acid.

Molecular Properties

Compound Name4-[4-carboxy-4-(3-carboxyphenyl)cyclohexa-1,5-dien-1-yl]phthalic acid
PubChem CID67829919
Molecular FormulaC22H16O8
Molecular Weight408.36 g/mol
Exact Mass408.08
IUPAC Name4-[4-carboxy-4-(3-carboxyphenyl)cyclohexa-1,5-dien-1-yl]phthalic acid
SMILESO=C(O)c1cccc(C2(C(=O)O)C=CC(c3ccc(C(=O)O)c(C(=O)O)c3)=CC2)c1
InChIInChI=1S/C22H16O8/c23-18(24)14-2-1-3-15(10-14)22(21(29)30)8-6-12(7-9-22)13-4-5-16(19(25)26)17(11-13)20(27)28/h1-8,10-11H,9H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyNBAIYIUKPNCZPA-UHFFFAOYSA-N
XLogP3.15
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(3,4-dicarboxyphenyl)sulfonyl-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylphthalic acid
CID 88525884
4-[4-amino-4-(4-carboxyphenyl)cyclohexa-1,5-dien-1-yl]benzoic acid
CID 141457980
5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid
CID 22629828
5-(3-carboxyphenyl)-2-hydroxybenzoic acid
CID 102139788
2-(4-amino-1-phenylcyclohexa-2,4-dien-1-yl)terephthalic acid
CID 67805180
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
3-(5-sulfanyltetrazol-5-yl)benzoic acid
CID 57121950
3-(1,2,2-trifluorocyclopropyl)benzoic acid
CID 155822897
4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid
CID 19890142
6,6-diamino-3-(3-carboxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 70193751
palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
2-(1,5-dicarboxycyclohexa-2,4-dien-1-yl)benzene-1,3-dicarboxylic acid
CID 141377899

Frequently Asked Questions

What is the IUPAC name of 4-[4-carboxy-4-(3-carboxyphenyl)cyclohexa-1,5-dien-1-yl]phthalic acid?
The IUPAC name of 4-[4-carboxy-4-(3-carboxyphenyl)cyclohexa-1,5-dien-1-yl]phthalic acid (CID 67829919) is 4-[4-carboxy-4-(3-carboxyphenyl)cyclohexa-1,5-dien-1-yl]phthalic acid.
What is the SMILES notation for 4-[4-carboxy-4-(3-carboxyphenyl)cyclohexa-1,5-dien-1-yl]phthalic acid?
The canonical SMILES for 4-[4-carboxy-4-(3-carboxyphenyl)cyclohexa-1,5-dien-1-yl]phthalic acid is O=C(O)c1cccc(C2(C(=O)O)C=CC(c3ccc(C(=O)O)c(C(=O)O)c3)=CC2)c1.
What is the InChIKey of 4-[4-carboxy-4-(3-carboxyphenyl)cyclohexa-1,5-dien-1-yl]phthalic acid?
The InChIKey is NBAIYIUKPNCZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O8/c23-18(24)14-2-1-3-15(10-14)22(21(29)30)8-6-12(7-9-22)13-4-5-16(19(25)26)17(11-13)20(27)28/h1-8,10-11H,9H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 4-[4-carboxy-4-(3-carboxyphenyl)cyclohexa-1,5-dien-1-yl]phthalic acid?
4-[4-carboxy-4-(3-carboxyphenyl)cyclohexa-1,5-dien-1-yl]phthalic acid has a molecular weight of 408.36 g/mol, XLogP of 3.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-carboxy-4-(3-carboxyphenyl)cyclohexa-1,5-dien-1-yl]phthalic acid is sourced from PubChem (CID 67829919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).