methyl 3-benzyl-6,7-dihydroxyphenanthrene-9-carboxylate

C23H18O4 — CID 143979969

IUPACmethyl 3-benzyl-6,7-dihydroxyphenanthrene-9-carboxylate
SMILESCOC(=O)c1cc2ccc(Cc3ccccc3)cc2c2cc(O)c(O)cc12
InChIInChI=1S/C23H18O4/c1-27-23(26)20-11-16-8-7-15(9-14-5-3-2-4-6-14)10-17(16)18-12-21(24)22(25)13-19(18)20/h2-8,10-13,24-25H,9H2,1H3
InChIKeyQDSARTYWVIMWOE-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.78
Rot. Bonds3

About methyl 3-benzyl-6,7-dihydroxyphenanthrene-9-carboxylate

methyl 3-benzyl-6,7-dihydroxyphenanthrene-9-carboxylate (PubChem CID 143979969) has the molecular formula C23H18O4 and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl 3-benzyl-6,7-dihydroxyphenanthrene-9-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-6,7-dihydroxyphenanthrene-9-carboxylate
PubChem CID143979969
Molecular FormulaC23H18O4
Molecular Weight358.39 g/mol
Exact Mass358.12
IUPAC Namemethyl 3-benzyl-6,7-dihydroxyphenanthrene-9-carboxylate
SMILESCOC(=O)c1cc2ccc(Cc3ccccc3)cc2c2cc(O)c(O)cc12
InChIInChI=1S/C23H18O4/c1-27-23(26)20-11-16-8-7-15(9-14-5-3-2-4-6-14)10-17(16)18-12-21(24)22(25)13-19(18)20/h2-8,10-13,24-25H,9H2,1H3
InChIKeyQDSARTYWVIMWOE-UHFFFAOYSA-N
XLogP4.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.78
H-Bond Donors ≤ 52
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 3-benzyl-6,7-dihydroxyphenanthrene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-6,7-dihydroxyphenanthrene-9-carboxylate?
The IUPAC name of methyl 3-benzyl-6,7-dihydroxyphenanthrene-9-carboxylate (CID 143979969) is methyl 3-benzyl-6,7-dihydroxyphenanthrene-9-carboxylate.
What is the SMILES notation for methyl 3-benzyl-6,7-dihydroxyphenanthrene-9-carboxylate?
The canonical SMILES for methyl 3-benzyl-6,7-dihydroxyphenanthrene-9-carboxylate is COC(=O)c1cc2ccc(Cc3ccccc3)cc2c2cc(O)c(O)cc12.
What is the InChIKey of methyl 3-benzyl-6,7-dihydroxyphenanthrene-9-carboxylate?
The InChIKey is QDSARTYWVIMWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4/c1-27-23(26)20-11-16-8-7-15(9-14-5-3-2-4-6-14)10-17(16)18-12-21(24)22(25)13-19(18)20/h2-8,10-13,24-25H,9H2,1H3.
What are the key properties of methyl 3-benzyl-6,7-dihydroxyphenanthrene-9-carboxylate?
methyl 3-benzyl-6,7-dihydroxyphenanthrene-9-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-6,7-dihydroxyphenanthrene-9-carboxylate is sourced from PubChem (CID 143979969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).