4-[1-[2-(2,4-dicarboxyphenyl)naphthalene-1-carbonyl]naphthalen-2-yl]benzene-1,3-dicarboxylic acid

C37H22O9 — CID 139980510

IUPAC4-[1-[2-(2,4-dicarboxyphenyl)naphthalene-1-carbonyl]naphthalen-2-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(-c2ccc3ccccc3c2C(=O)c2c(-c3ccc(C(=O)O)cc3C(=O)O)ccc3ccccc23)c(C(=O)O)c1
InChIInChI=1S/C37H22O9/c38-33(31-23-7-3-1-5-19(23)9-15-27(31)25-13-11-21(34(39)40)17-29(25)36(43)44)32-24-8-4-2-6-20(24)10-16-28(32)26-14-12-22(35(41)42)18-30(26)37(45)46/h1-18H,(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyZGDLKLGCEZHYRO-UHFFFAOYSA-N
MW610.57 g/mol
LogP7.35
Rot. Bonds8

About 4-[1-[2-(2,4-dicarboxyphenyl)naphthalene-1-carbonyl]naphthalen-2-yl]benzene-1,3-dicarboxylic acid

4-[1-[2-(2,4-dicarboxyphenyl)naphthalene-1-carbonyl]naphthalen-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 139980510) has the molecular formula C37H22O9 and a molecular weight of 610.57 g/mol. Its IUPAC name is 4-[1-[2-(2,4-dicarboxyphenyl)naphthalene-1-carbonyl]naphthalen-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[1-[2-(2,4-dicarboxyphenyl)naphthalene-1-carbonyl]naphthalen-2-yl]benzene-1,3-dicarboxylic acid
PubChem CID139980510
Molecular FormulaC37H22O9
Molecular Weight610.57 g/mol
Exact Mass610.13
IUPAC Name4-[1-[2-(2,4-dicarboxyphenyl)naphthalene-1-carbonyl]naphthalen-2-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(-c2ccc3ccccc3c2C(=O)c2c(-c3ccc(C(=O)O)cc3C(=O)O)ccc3ccccc23)c(C(=O)O)c1
InChIInChI=1S/C37H22O9/c38-33(31-23-7-3-1-5-19(23)9-15-27(31)25-13-11-21(34(39)40)17-29(25)36(43)44)32-24-8-4-2-6-20(24)10-16-28(32)26-14-12-22(35(41)42)18-30(26)37(45)46/h1-18H,(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyZGDLKLGCEZHYRO-UHFFFAOYSA-N
XLogP7.35
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.57
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[1-[2-(2,4-dicarboxyphenyl)naphthalene-1-carbonyl]naphthalen-2-yl]benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid
CID 157108272
6-naphthalen-1-ylnaphthalene-2-carboxylic acid
CID 57264247
8-(2-hydroxyphenyl)naphthalene-2-carboxylic acid
CID 58553658
2-(1-aminonaphthalen-2-yl)benzoic acid
CID 21398858
naphthalene-1,2-dicarboxylic acid;hydrate
CID 67377556
naphthalene-1,2-dicarboxylic acid;hydrochloride
CID 67387751
3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid
CID 159518450
naphthalene-2-carboxylic acid
CID 175967775
naphthalene-1,2-dicarboxylic acid;naphthalene-1,4-dicarboxylic acid
CID 158292853
hydrazine;naphthalene-1,2-dicarboxylic acid
CID 19968700
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806
4-naphthalen-1-ylbenzoic acid
CID 2760151

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2,4-dicarboxyphenyl)naphthalene-1-carbonyl]naphthalen-2-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[1-[2-(2,4-dicarboxyphenyl)naphthalene-1-carbonyl]naphthalen-2-yl]benzene-1,3-dicarboxylic acid (CID 139980510) is 4-[1-[2-(2,4-dicarboxyphenyl)naphthalene-1-carbonyl]naphthalen-2-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[1-[2-(2,4-dicarboxyphenyl)naphthalene-1-carbonyl]naphthalen-2-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[1-[2-(2,4-dicarboxyphenyl)naphthalene-1-carbonyl]naphthalen-2-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(-c2ccc3ccccc3c2C(=O)c2c(-c3ccc(C(=O)O)cc3C(=O)O)ccc3ccccc23)c(C(=O)O)c1.
What is the InChIKey of 4-[1-[2-(2,4-dicarboxyphenyl)naphthalene-1-carbonyl]naphthalen-2-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is ZGDLKLGCEZHYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22O9/c38-33(31-23-7-3-1-5-19(23)9-15-27(31)25-13-11-21(34(39)40)17-29(25)36(43)44)32-24-8-4-2-6-20(24)10-16-28(32)26-14-12-22(35(41)42)18-30(26)37(45)46/h1-18H,(H,39,40)(H,41,42)(H,43,44)(H,45,46).
What are the key properties of 4-[1-[2-(2,4-dicarboxyphenyl)naphthalene-1-carbonyl]naphthalen-2-yl]benzene-1,3-dicarboxylic acid?
4-[1-[2-(2,4-dicarboxyphenyl)naphthalene-1-carbonyl]naphthalen-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 610.57 g/mol, XLogP of 7.35, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2,4-dicarboxyphenyl)naphthalene-1-carbonyl]naphthalen-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 139980510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).