2-(anthracen-9-ylmethyl)benzene-1,4-diol

C21H16O2 — CID 15543617

IUPAC2-(anthracen-9-ylmethyl)benzene-1,4-diol
SMILESOc1ccc(O)c(Cc2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C21H16O2/c22-17-9-10-21(23)16(12-17)13-20-18-7-3-1-5-14(18)11-15-6-2-4-8-19(15)20/h1-12,22-23H,13H2
InChIKeyADOMAJOSNKOSPN-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.99
Rot. Bonds2

About 2-(anthracen-9-ylmethyl)benzene-1,4-diol

2-(anthracen-9-ylmethyl)benzene-1,4-diol (PubChem CID 15543617) has the molecular formula C21H16O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-(anthracen-9-ylmethyl)benzene-1,4-diol.

Molecular Properties

Compound Name2-(anthracen-9-ylmethyl)benzene-1,4-diol
PubChem CID15543617
Molecular FormulaC21H16O2
Molecular Weight300.36 g/mol
Exact Mass300.12
IUPAC Name2-(anthracen-9-ylmethyl)benzene-1,4-diol
SMILESOc1ccc(O)c(Cc2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C21H16O2/c22-17-9-10-21(23)16(12-17)13-20-18-7-3-1-5-14(18)11-15-6-2-4-8-19(15)20/h1-12,22-23H,13H2
InChIKeyADOMAJOSNKOSPN-UHFFFAOYSA-N
XLogP4.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(anthracen-1-ylmethyl)benzene-1,4-diol
CID 174668880
3-(anthracen-9-ylmethoxy)-4-(anthracen-9-ylmethyl)phenol
CID 20634068
2,4-bis(anthracen-9-ylmethyl)benzene-1,3,5-triol
CID 20634059
2-(anthracen-9-ylmethyl)-4-[6-(4-hydroxyphenyl)octan-2-yl]phenol
CID 20615536
9-(anthracen-9-ylmethyl)anthracene;ethane
CID 91026872
1-[(1-hydroxynaphthalen-2-yl)methyl]naphthalen-2-ol
CID 15213459
phenanthren-3-ol
CID 73057263
naphthalene-1,2-diol;naphthalene-1,6-diol
CID 160740349
naphthalene-1,4-diol;naphthalene-2,6-diol
CID 67516588
5-[(6-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol
CID 153324996
bis(naphthalene-2,7-diol);naphthalen-1-ol
CID 174973186
anthracen-9-ylmethyl N-methylcarbamate
CID 90378707

Frequently Asked Questions

What is the IUPAC name of 2-(anthracen-9-ylmethyl)benzene-1,4-diol?
The IUPAC name of 2-(anthracen-9-ylmethyl)benzene-1,4-diol (CID 15543617) is 2-(anthracen-9-ylmethyl)benzene-1,4-diol.
What is the SMILES notation for 2-(anthracen-9-ylmethyl)benzene-1,4-diol?
The canonical SMILES for 2-(anthracen-9-ylmethyl)benzene-1,4-diol is Oc1ccc(O)c(Cc2c3ccccc3cc3ccccc23)c1.
What is the InChIKey of 2-(anthracen-9-ylmethyl)benzene-1,4-diol?
The InChIKey is ADOMAJOSNKOSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O2/c22-17-9-10-21(23)16(12-17)13-20-18-7-3-1-5-14(18)11-15-6-2-4-8-19(15)20/h1-12,22-23H,13H2.
What are the key properties of 2-(anthracen-9-ylmethyl)benzene-1,4-diol?
2-(anthracen-9-ylmethyl)benzene-1,4-diol has a molecular weight of 300.36 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anthracen-9-ylmethyl)benzene-1,4-diol is sourced from PubChem (CID 15543617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).