4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-hydroxybenzoic acid

C30H22O9 — CID 68631677

About 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-hydroxybenzoic acid

4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-hydroxybenzoic acid (PubChem CID 68631677) has the molecular formula C30H22O9 and a molecular weight of 526.50 g/mol. Its IUPAC name is 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-hydroxybenzoic acid
• PubChem CID: 68631677
• Molecular Formula: C30H22O9
• Molecular Weight: 526.50 g/mol
• Exact Mass: 526.13
• IUPAC Name: 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-hydroxybenzoic acid
• SMILES: O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.O=C(O)c1ccccc1O
• InChI: InChI=1S/C23H16O6.C7H6O3/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;8-6-4-2-1-3-5(6)7(9)10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-4,8H,(H,9,10)
• InChIKey: BBVNUKDRXYCAPK-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 172.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	526.50
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-hydroxybenzoic acid?

The IUPAC name of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-hydroxybenzoic acid (CID 68631677) is 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-hydroxybenzoic acid.

What is the SMILES notation for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-hydroxybenzoic acid?

The canonical SMILES for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-hydroxybenzoic acid is O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.O=C(O)c1ccccc1O.

What is the InChIKey of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-hydroxybenzoic acid?

The InChIKey is BBVNUKDRXYCAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O6.C7H6O3/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;8-6-4-2-1-3-5(6)7(9)10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-4,8H,(H,9,10).

What are the key properties of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-hydroxybenzoic acid?

4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-hydroxybenzoic acid has a molecular weight of 526.50 g/mol, XLogP of 5.48, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-hydroxybenzoic acid is sourced from PubChem (CID 68631677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).