methyl 6-hydroxy-2,3-dimethoxyphenanthrene-9-carboxylate

C18H16O5 — CID 50915529

IUPACmethyl 6-hydroxy-2,3-dimethoxyphenanthrene-9-carboxylate
SMILESCOC(=O)c1cc2cc(OC)c(OC)cc2c2cc(O)ccc12
InChIInChI=1S/C18H16O5/c1-21-16-7-10-6-15(18(20)23-3)12-5-4-11(19)8-14(12)13(10)9-17(16)22-2/h4-9,19H,1-3H3
InChIKeyNCUWOGPNLIZKBO-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.50
Rot. Bonds3

About methyl 6-hydroxy-2,3-dimethoxyphenanthrene-9-carboxylate

methyl 6-hydroxy-2,3-dimethoxyphenanthrene-9-carboxylate (PubChem CID 50915529) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl 6-hydroxy-2,3-dimethoxyphenanthrene-9-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-2,3-dimethoxyphenanthrene-9-carboxylate
PubChem CID50915529
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Namemethyl 6-hydroxy-2,3-dimethoxyphenanthrene-9-carboxylate
SMILESCOC(=O)c1cc2cc(OC)c(OC)cc2c2cc(O)ccc12
InChIInChI=1S/C18H16O5/c1-21-16-7-10-6-15(18(20)23-3)12-5-4-11(19)8-14(12)13(10)9-17(16)22-2/h4-9,19H,1-3H3
InChIKeyNCUWOGPNLIZKBO-UHFFFAOYSA-N
XLogP3.50
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 6,7-dimethoxynaphthalene-2,3-dicarboxylate
CID 10494700
methyl 6-methyl-2,3-dipropoxyphenanthrene-9-carboxylate
CID 162515122
methyl 3-(benzoyloxymethyl)-6,7-dimethoxy-4-(2-phenylphenyl)naphthalene-2-carboxylate
CID 177436450
methyl 5-hydroxy-2-(4-hydroxy-2-methoxycarbonylphenyl)benzoate
CID 132546246
dimethyl 7-methoxy-6-propan-2-yloxy-1-pyridin-4-ylnaphthalene-2,3-dicarboxylate
CID 22007344
4-(3,5-dichlorophenyl)-6,7-dimethoxy-3-methoxycarbonylnaphthalene-2-carboxylic acid
CID 10646519
methyl 7-methoxy-6-phenylmethoxynaphthalene-1-carboxylate
CID 151132747
piperidin-1-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone
CID 66561042
2-(2,3-dimethoxy-6-methylphenanthren-9-yl)acetic acid
CID 175191408
dimethyl 3,7-dihydroxynaphthalene-1,2-dicarboxylate
CID 145325415
methyl 6,7-dimethoxyquinoline-4-carboxylate
CID 59756874
methyl 2-chloro-6,7-dimethoxyquinoline-3-carboxylate
CID 119054849

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-2,3-dimethoxyphenanthrene-9-carboxylate?
The IUPAC name of methyl 6-hydroxy-2,3-dimethoxyphenanthrene-9-carboxylate (CID 50915529) is methyl 6-hydroxy-2,3-dimethoxyphenanthrene-9-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-2,3-dimethoxyphenanthrene-9-carboxylate?
The canonical SMILES for methyl 6-hydroxy-2,3-dimethoxyphenanthrene-9-carboxylate is COC(=O)c1cc2cc(OC)c(OC)cc2c2cc(O)ccc12.
What is the InChIKey of methyl 6-hydroxy-2,3-dimethoxyphenanthrene-9-carboxylate?
The InChIKey is NCUWOGPNLIZKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-21-16-7-10-6-15(18(20)23-3)12-5-4-11(19)8-14(12)13(10)9-17(16)22-2/h4-9,19H,1-3H3.
What are the key properties of methyl 6-hydroxy-2,3-dimethoxyphenanthrene-9-carboxylate?
methyl 6-hydroxy-2,3-dimethoxyphenanthrene-9-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-2,3-dimethoxyphenanthrene-9-carboxylate is sourced from PubChem (CID 50915529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).