4-[(4,7-dihydroxynaphthalen-1-yl)methyl]naphthalene-1,6-diol

C21H16O4 — CID 140713689

IUPAC4-[(4,7-dihydroxynaphthalen-1-yl)methyl]naphthalene-1,6-diol
SMILESOc1ccc2c(O)ccc(Cc3ccc(O)c4ccc(O)cc34)c2c1
InChIInChI=1S/C21H16O4/c22-14-3-5-16-18(10-14)12(1-7-20(16)24)9-13-2-8-21(25)17-6-4-15(23)11-19(13)17/h1-8,10-11,22-25H,9H2
InChIKeyUQSCOCCIPJVFHT-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.41
Rot. Bonds2

About 4-[(4,7-dihydroxynaphthalen-1-yl)methyl]naphthalene-1,6-diol

4-[(4,7-dihydroxynaphthalen-1-yl)methyl]naphthalene-1,6-diol (PubChem CID 140713689) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-[(4,7-dihydroxynaphthalen-1-yl)methyl]naphthalene-1,6-diol.

Molecular Properties

Compound Name4-[(4,7-dihydroxynaphthalen-1-yl)methyl]naphthalene-1,6-diol
PubChem CID140713689
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name4-[(4,7-dihydroxynaphthalen-1-yl)methyl]naphthalene-1,6-diol
SMILESOc1ccc2c(O)ccc(Cc3ccc(O)c4ccc(O)cc34)c2c1
InChIInChI=1S/C21H16O4/c22-14-3-5-16-18(10-14)12(1-7-20(16)24)9-13-2-8-21(25)17-6-4-15(23)11-19(13)17/h1-8,10-11,22-25H,9H2
InChIKeyUQSCOCCIPJVFHT-UHFFFAOYSA-N
XLogP4.41
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,7-dihydroxynaphthalen-1-yl)methyl]naphthalene-1,6-diol?
The IUPAC name of 4-[(4,7-dihydroxynaphthalen-1-yl)methyl]naphthalene-1,6-diol (CID 140713689) is 4-[(4,7-dihydroxynaphthalen-1-yl)methyl]naphthalene-1,6-diol.
What is the SMILES notation for 4-[(4,7-dihydroxynaphthalen-1-yl)methyl]naphthalene-1,6-diol?
The canonical SMILES for 4-[(4,7-dihydroxynaphthalen-1-yl)methyl]naphthalene-1,6-diol is Oc1ccc2c(O)ccc(Cc3ccc(O)c4ccc(O)cc34)c2c1.
What is the InChIKey of 4-[(4,7-dihydroxynaphthalen-1-yl)methyl]naphthalene-1,6-diol?
The InChIKey is UQSCOCCIPJVFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4/c22-14-3-5-16-18(10-14)12(1-7-20(16)24)9-13-2-8-21(25)17-6-4-15(23)11-19(13)17/h1-8,10-11,22-25H,9H2.
What are the key properties of 4-[(4,7-dihydroxynaphthalen-1-yl)methyl]naphthalene-1,6-diol?
4-[(4,7-dihydroxynaphthalen-1-yl)methyl]naphthalene-1,6-diol has a molecular weight of 332.36 g/mol, XLogP of 4.41, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,7-dihydroxynaphthalen-1-yl)methyl]naphthalene-1,6-diol is sourced from PubChem (CID 140713689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).