1-[(2,3-dihydroxynaphthalen-1-yl)-naphthalen-1-ylmethyl]naphthalene-2,3-diol

C31H22O4 — CID 161485171

IUPAC1-[(2,3-dihydroxynaphthalen-1-yl)-naphthalen-1-ylmethyl]naphthalene-2,3-diol
SMILESOc1cc2ccccc2c(C(c2cccc3ccccc23)c2c(O)c(O)cc3ccccc23)c1O
InChIInChI=1S/C31H22O4/c32-25-16-19-9-2-5-13-22(19)28(30(25)34)27(24-15-7-11-18-8-1-4-12-21(18)24)29-23-14-6-3-10-20(23)17-26(33)31(29)35/h1-17,27,32-35H
InChIKeyVIVVHCAJSCSDLA-UHFFFAOYSA-N
MW458.51 g/mol
LogP7.15
Rot. Bonds3

About 1-[(2,3-dihydroxynaphthalen-1-yl)-naphthalen-1-ylmethyl]naphthalene-2,3-diol

1-[(2,3-dihydroxynaphthalen-1-yl)-naphthalen-1-ylmethyl]naphthalene-2,3-diol (PubChem CID 161485171) has the molecular formula C31H22O4 and a molecular weight of 458.51 g/mol. Its IUPAC name is 1-[(2,3-dihydroxynaphthalen-1-yl)-naphthalen-1-ylmethyl]naphthalene-2,3-diol.

Molecular Properties

Compound Name1-[(2,3-dihydroxynaphthalen-1-yl)-naphthalen-1-ylmethyl]naphthalene-2,3-diol
PubChem CID161485171
Molecular FormulaC31H22O4
Molecular Weight458.51 g/mol
Exact Mass458.15
IUPAC Name1-[(2,3-dihydroxynaphthalen-1-yl)-naphthalen-1-ylmethyl]naphthalene-2,3-diol
SMILESOc1cc2ccccc2c(C(c2cccc3ccccc23)c2c(O)c(O)cc3ccccc23)c1O
InChIInChI=1S/C31H22O4/c32-25-16-19-9-2-5-13-22(19)28(30(25)34)27(24-15-7-11-18-8-1-4-12-21(18)24)29-23-14-6-3-10-20(23)17-26(33)31(29)35/h1-17,27,32-35H
InChIKeyVIVVHCAJSCSDLA-UHFFFAOYSA-N
XLogP7.15
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[(4-hydroxy-2,3,5-trimethylphenyl)-naphthalen-1-ylmethyl]-2,3,6-trimethylphenol
CID 59746015
1-[naphthalen-1-yl-(4-phenylphenyl)methyl]naphthalene-2,6-diol
CID 134202914
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
2-[[2-hydroxy-5-(4-hydroxy-3-methylphenyl)-3-methylphenyl]-naphthalen-1-ylmethyl]-4-(4-hydroxy-3-methylphenyl)-6-methylphenol
CID 164762157
2-methyl-3-[(2-methyl-1H-indol-3-yl)-naphthalen-1-ylmethyl]-1H-indole
CID 2849002
(3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one
CID 159548668
phenanthrene-2,3-diol
CID 23048019
1-(2-methyl-1-naphthalen-1-ylpropyl)naphthalene
CID 174755343
(1S)-1-naphthalen-1-ylpropane-1,3-diol
CID 154706330
1-[(1S)-1-hydroxyethyl]naphthalen-2-ol
CID 95420538
tetrakis(naphthalen-1-ol);titanium
CID 18400436
naphthalene;naphthalen-1-ol
CID 174561564

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dihydroxynaphthalen-1-yl)-naphthalen-1-ylmethyl]naphthalene-2,3-diol?
The IUPAC name of 1-[(2,3-dihydroxynaphthalen-1-yl)-naphthalen-1-ylmethyl]naphthalene-2,3-diol (CID 161485171) is 1-[(2,3-dihydroxynaphthalen-1-yl)-naphthalen-1-ylmethyl]naphthalene-2,3-diol.
What is the SMILES notation for 1-[(2,3-dihydroxynaphthalen-1-yl)-naphthalen-1-ylmethyl]naphthalene-2,3-diol?
The canonical SMILES for 1-[(2,3-dihydroxynaphthalen-1-yl)-naphthalen-1-ylmethyl]naphthalene-2,3-diol is Oc1cc2ccccc2c(C(c2cccc3ccccc23)c2c(O)c(O)cc3ccccc23)c1O.
What is the InChIKey of 1-[(2,3-dihydroxynaphthalen-1-yl)-naphthalen-1-ylmethyl]naphthalene-2,3-diol?
The InChIKey is VIVVHCAJSCSDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22O4/c32-25-16-19-9-2-5-13-22(19)28(30(25)34)27(24-15-7-11-18-8-1-4-12-21(18)24)29-23-14-6-3-10-20(23)17-26(33)31(29)35/h1-17,27,32-35H.
What are the key properties of 1-[(2,3-dihydroxynaphthalen-1-yl)-naphthalen-1-ylmethyl]naphthalene-2,3-diol?
1-[(2,3-dihydroxynaphthalen-1-yl)-naphthalen-1-ylmethyl]naphthalene-2,3-diol has a molecular weight of 458.51 g/mol, XLogP of 7.15, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dihydroxynaphthalen-1-yl)-naphthalen-1-ylmethyl]naphthalene-2,3-diol is sourced from PubChem (CID 161485171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).