methyl 1-hydroxy-9-methoxy-4-methylphenanthrene-3-carboxylate

C18H16O4 — CID 22412484

IUPACmethyl 1-hydroxy-9-methoxy-4-methylphenanthrene-3-carboxylate
SMILESCOC(=O)c1cc(O)c2cc(OC)c3ccccc3c2c1C
InChIInChI=1S/C18H16O4/c1-10-13(18(20)22-3)8-15(19)14-9-16(21-2)11-6-4-5-7-12(11)17(10)14/h4-9,19H,1-3H3
InChIKeyHNBKBVLEUDXWIH-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.80
Rot. Bonds2

About methyl 1-hydroxy-9-methoxy-4-methylphenanthrene-3-carboxylate

methyl 1-hydroxy-9-methoxy-4-methylphenanthrene-3-carboxylate (PubChem CID 22412484) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl 1-hydroxy-9-methoxy-4-methylphenanthrene-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-9-methoxy-4-methylphenanthrene-3-carboxylate
PubChem CID22412484
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Namemethyl 1-hydroxy-9-methoxy-4-methylphenanthrene-3-carboxylate
SMILESCOC(=O)c1cc(O)c2cc(OC)c3ccccc3c2c1C
InChIInChI=1S/C18H16O4/c1-10-13(18(20)22-3)8-15(19)14-9-16(21-2)11-6-4-5-7-12(11)17(10)14/h4-9,19H,1-3H3
InChIKeyHNBKBVLEUDXWIH-UHFFFAOYSA-N
XLogP3.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-hydroxy-1-methylnaphthalene-2-carboxylate
CID 20579934
methyl 1-hydroxy-4-methylnaphtho[2,1-b][1]benzofuran-3-carboxylate
CID 19030293
methyl 3-hydroxy-2-methoxy-5-(3-methyl-1H-indol-2-yl)benzoate
CID 135032499
dimethyl 4-methyl-9H-carbazole-1,3-dicarboxylate
CID 132503759
methyl 1-(4-tert-butylphenyl)-4-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate
CID 67615700
methyl 3-hydroxy-5-methoxy-4-(2-methoxyphenoxy)benzoate
CID 10040701
4-methoxy-1-phenylnaphthalene-2-carboxylic acid
CID 12870686
5-hydroxy-7-methoxycarbonyl-8-methylnaphthalene-2-carboxylic acid
CID 154279183
methyl 4-hydroxynaphthalene-1-carboxylate
CID 22171384
methyl 3-methoxy-2-methylbenzoate
CID 12527049
methyl 1-(6-hydroxy-3-methoxy-2,4-dimethylphenyl)naphthalene-2-carboxylate
CID 134941672
methyl 4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
CID 18981335

Frequently Asked Questions

What is the IUPAC name of methyl 1-hydroxy-9-methoxy-4-methylphenanthrene-3-carboxylate?
The IUPAC name of methyl 1-hydroxy-9-methoxy-4-methylphenanthrene-3-carboxylate (CID 22412484) is methyl 1-hydroxy-9-methoxy-4-methylphenanthrene-3-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-9-methoxy-4-methylphenanthrene-3-carboxylate?
The canonical SMILES for methyl 1-hydroxy-9-methoxy-4-methylphenanthrene-3-carboxylate is COC(=O)c1cc(O)c2cc(OC)c3ccccc3c2c1C.
What is the InChIKey of methyl 1-hydroxy-9-methoxy-4-methylphenanthrene-3-carboxylate?
The InChIKey is HNBKBVLEUDXWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-10-13(18(20)22-3)8-15(19)14-9-16(21-2)11-6-4-5-7-12(11)17(10)14/h4-9,19H,1-3H3.
What are the key properties of methyl 1-hydroxy-9-methoxy-4-methylphenanthrene-3-carboxylate?
methyl 1-hydroxy-9-methoxy-4-methylphenanthrene-3-carboxylate has a molecular weight of 296.32 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-9-methoxy-4-methylphenanthrene-3-carboxylate is sourced from PubChem (CID 22412484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).