3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-7-hydroxynaphthalene-2-carboxylic acid

C22H14O7 — CID 123164548

IUPAC3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-7-hydroxynaphthalene-2-carboxylic acid
SMILESO=C(Oc1cc2ccc(O)cc2cc1C(=O)O)c1cc2cc(O)ccc2cc1O
InChIInChI=1S/C22H14O7/c23-15-3-1-11-9-19(25)17(7-13(11)5-15)22(28)29-20-10-12-2-4-16(24)6-14(12)8-18(20)21(26)27/h1-10,23-25H,(H,26,27)
InChIKeyAZHHIPPVJFLVFI-UHFFFAOYSA-N
MW390.35 g/mol
LogP4.03
Rot. Bonds3

About 3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-7-hydroxynaphthalene-2-carboxylic acid

3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-7-hydroxynaphthalene-2-carboxylic acid (PubChem CID 123164548) has the molecular formula C22H14O7 and a molecular weight of 390.35 g/mol. Its IUPAC name is 3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-7-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-7-hydroxynaphthalene-2-carboxylic acid
PubChem CID123164548
Molecular FormulaC22H14O7
Molecular Weight390.35 g/mol
Exact Mass390.07
IUPAC Name3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-7-hydroxynaphthalene-2-carboxylic acid
SMILESO=C(Oc1cc2ccc(O)cc2cc1C(=O)O)c1cc2cc(O)ccc2cc1O
InChIInChI=1S/C22H14O7/c23-15-3-1-11-9-19(25)17(7-13(11)5-15)22(28)29-20-10-12-2-4-16(24)6-14(12)8-18(20)21(26)27/h1-10,23-25H,(H,26,27)
InChIKeyAZHHIPPVJFLVFI-UHFFFAOYSA-N
XLogP4.03
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-7-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-7-hydroxynaphthalene-2-carboxylic acid (CID 123164548) is 3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-7-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-7-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-7-hydroxynaphthalene-2-carboxylic acid is O=C(Oc1cc2ccc(O)cc2cc1C(=O)O)c1cc2cc(O)ccc2cc1O.
What is the InChIKey of 3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-7-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is AZHHIPPVJFLVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O7/c23-15-3-1-11-9-19(25)17(7-13(11)5-15)22(28)29-20-10-12-2-4-16(24)6-14(12)8-18(20)21(26)27/h1-10,23-25H,(H,26,27).
What are the key properties of 3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-7-hydroxynaphthalene-2-carboxylic acid?
3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-7-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 390.35 g/mol, XLogP of 4.03, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-7-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 123164548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).