1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol

C22H18O4 — CID 14630664

IUPAC1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol
SMILESCOc1cc(O)c(Cc2ccc(O)cc2)c2ccc3cc(O)ccc3c12
InChIInChI=1S/C22H18O4/c1-26-21-12-20(25)19(10-13-2-5-15(23)6-3-13)18-8-4-14-11-16(24)7-9-17(14)22(18)21/h2-9,11-12,23-25H,10H2,1H3
InChIKeyXCJSWJPRPDMYLS-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.71
Rot. Bonds3

About 1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol

1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol (PubChem CID 14630664) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol.

Molecular Properties

Compound Name1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol
PubChem CID14630664
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol
SMILESCOc1cc(O)c(Cc2ccc(O)cc2)c2ccc3cc(O)ccc3c12
InChIInChI=1S/C22H18O4/c1-26-21-12-20(25)19(10-13-2-5-15(23)6-3-13)18-8-4-14-11-16(24)7-9-17(14)22(18)21/h2-9,11-12,23-25H,10H2,1H3
InChIKeyXCJSWJPRPDMYLS-UHFFFAOYSA-N
XLogP4.71
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol?
The IUPAC name of 1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol (CID 14630664) is 1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol.
What is the SMILES notation for 1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol?
The canonical SMILES for 1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol is COc1cc(O)c(Cc2ccc(O)cc2)c2ccc3cc(O)ccc3c12.
What is the InChIKey of 1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol?
The InChIKey is XCJSWJPRPDMYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4/c1-26-21-12-20(25)19(10-13-2-5-15(23)6-3-13)18-8-4-14-11-16(24)7-9-17(14)22(18)21/h2-9,11-12,23-25H,10H2,1H3.
What are the key properties of 1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol?
1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol has a molecular weight of 346.38 g/mol, XLogP of 4.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol is sourced from PubChem (CID 14630664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).