methyl 3-hydroxyphenanthrene-4-carboxylate

C16H12O3 — CID 89028786

IUPACmethyl 3-hydroxyphenanthrene-4-carboxylate
SMILESCOC(=O)c1c(O)ccc2ccc3ccccc3c12
InChIInChI=1S/C16H12O3/c1-19-16(18)15-13(17)9-8-11-7-6-10-4-2-3-5-12(10)14(11)15/h2-9,17H,1H3
InChIKeyHXGUCASMJQBMOI-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.49
Rot. Bonds1

About methyl 3-hydroxyphenanthrene-4-carboxylate

methyl 3-hydroxyphenanthrene-4-carboxylate (PubChem CID 89028786) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 3-hydroxyphenanthrene-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxyphenanthrene-4-carboxylate
PubChem CID89028786
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Namemethyl 3-hydroxyphenanthrene-4-carboxylate
SMILESCOC(=O)c1c(O)ccc2ccc3ccccc3c12
InChIInChI=1S/C16H12O3/c1-19-16(18)15-13(17)9-8-11-7-6-10-4-2-3-5-12(10)14(11)15/h2-9,17H,1H3
InChIKeyHXGUCASMJQBMOI-UHFFFAOYSA-N
XLogP3.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl 3-hydroxyphenanthrene-4-carboxylate?
The IUPAC name of methyl 3-hydroxyphenanthrene-4-carboxylate (CID 89028786) is methyl 3-hydroxyphenanthrene-4-carboxylate.
What is the SMILES notation for methyl 3-hydroxyphenanthrene-4-carboxylate?
The canonical SMILES for methyl 3-hydroxyphenanthrene-4-carboxylate is COC(=O)c1c(O)ccc2ccc3ccccc3c12.
What is the InChIKey of methyl 3-hydroxyphenanthrene-4-carboxylate?
The InChIKey is HXGUCASMJQBMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3/c1-19-16(18)15-13(17)9-8-11-7-6-10-4-2-3-5-12(10)14(11)15/h2-9,17H,1H3.
What are the key properties of methyl 3-hydroxyphenanthrene-4-carboxylate?
methyl 3-hydroxyphenanthrene-4-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxyphenanthrene-4-carboxylate is sourced from PubChem (CID 89028786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).