4-[[3-(dihydroxymethyl)-4-hydroxynaphthalen-1-yl]methyl]-1-hydroxynaphthalene-2-carboxylic acid

C23H18O6 — CID 18684440

IUPAC4-[[3-(dihydroxymethyl)-4-hydroxynaphthalen-1-yl]methyl]-1-hydroxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(Cc2cc(C(O)O)c(O)c3ccccc23)c2ccccc2c1O
InChIInChI=1S/C23H18O6/c24-20-16-7-3-1-5-14(16)12(10-18(20)22(26)27)9-13-11-19(23(28)29)21(25)17-8-4-2-6-15(13)17/h1-8,10-11,22,24-27H,9H2,(H,28,29)
InChIKeyJEVXXESBVDZXIQ-UHFFFAOYSA-N
MW390.39 g/mol
LogP3.68
Rot. Bonds4

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

4-[[3-(dihydroxymethyl)-4-hydroxynaphthalen-1-yl]methyl]-1-hydroxynaphthalene-2-carboxylic acid (PubChem CID 18684440) has the molecular formula C23H18O6 and a molecular weight of 390.39 g/mol. Its IUPAC name is 4-[[3-(dihydroxymethyl)-4-hydroxynaphthalen-1-yl]methyl]-1-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(dihydroxymethyl)-4-hydroxynaphthalen-1-yl]methyl]-1-hydroxynaphthalene-2-carboxylic acid
PubChem CID18684440
Molecular FormulaC23H18O6
Molecular Weight390.39 g/mol
Exact Mass390.11
IUPAC Name4-[[3-(dihydroxymethyl)-4-hydroxynaphthalen-1-yl]methyl]-1-hydroxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(Cc2cc(C(O)O)c(O)c3ccccc23)c2ccccc2c1O
InChIInChI=1S/C23H18O6/c24-20-16-7-3-1-5-14(16)12(10-18(20)22(26)27)9-13-11-19(23(28)29)21(25)17-8-4-2-6-15(13)17/h1-8,10-11,22,24-27H,9H2,(H,28,29)
InChIKeyJEVXXESBVDZXIQ-UHFFFAOYSA-N
XLogP3.68
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-4-propan-2-ylnaphthalene-2-carboxylic acid
CID 20521545
4-benzoyl-1-hydroxynaphthalene-2-carboxylic acid
CID 154089670
5-benzyl-2,3,4-trihydroxybenzoic acid
CID 175212254
1-hydroxy-4-(phenylsulfamoyl)naphthalene-2-carboxylic acid
CID 126480790
1-hydroxy-4-(2-methoxyethoxy)naphthalene-2-carboxylic acid
CID 23464074
5-(dihydroxymethyl)naphthalene-1-carboxylic acid
CID 166764959
2-hydroxybenzoic acid;2-[(1-hydroxynaphthalen-2-yl)methyl]naphthalen-1-ol
CID 175235965
4-(4-bromophenyl)-1-hydroxynaphthalene-2-carboxylic acid
CID 174875229
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;oxalic acid
CID 69083270
4-benzyl-3-hydroxynaphthalene-2-carboxylic acid
CID 22237045
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one
CID 69422292
3-amino-4-hydroxynaphthalene-1-carboxylic acid
CID 45089646

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dihydroxymethyl)-4-hydroxynaphthalen-1-yl]methyl]-1-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 4-[[3-(dihydroxymethyl)-4-hydroxynaphthalen-1-yl]methyl]-1-hydroxynaphthalene-2-carboxylic acid (CID 18684440) is 4-[[3-(dihydroxymethyl)-4-hydroxynaphthalen-1-yl]methyl]-1-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[[3-(dihydroxymethyl)-4-hydroxynaphthalen-1-yl]methyl]-1-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[[3-(dihydroxymethyl)-4-hydroxynaphthalen-1-yl]methyl]-1-hydroxynaphthalene-2-carboxylic acid is O=C(O)c1cc(Cc2cc(C(O)O)c(O)c3ccccc23)c2ccccc2c1O.
What is the InChIKey of 4-[[3-(dihydroxymethyl)-4-hydroxynaphthalen-1-yl]methyl]-1-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is JEVXXESBVDZXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O6/c24-20-16-7-3-1-5-14(16)12(10-18(20)22(26)27)9-13-11-19(23(28)29)21(25)17-8-4-2-6-15(13)17/h1-8,10-11,22,24-27H,9H2,(H,28,29).
What are the key properties of 4-[[3-(dihydroxymethyl)-4-hydroxynaphthalen-1-yl]methyl]-1-hydroxynaphthalene-2-carboxylic acid?
4-[[3-(dihydroxymethyl)-4-hydroxynaphthalen-1-yl]methyl]-1-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 390.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dihydroxymethyl)-4-hydroxynaphthalen-1-yl]methyl]-1-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 18684440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).