1-chloro-7,8-dimethoxy-2-methylphenanthrene

C17H15ClO2 — CID 10517362

IUPAC1-chloro-7,8-dimethoxy-2-methylphenanthrene
SMILESCOc1ccc2c(ccc3c(Cl)c(C)ccc32)c1OC
InChIInChI=1S/C17H15ClO2/c1-10-4-5-11-12-8-9-15(19-2)17(20-3)14(12)7-6-13(11)16(10)18/h4-9H,1-3H3
InChIKeyZVKPFQBTSWFVIE-UHFFFAOYSA-N
MW286.76 g/mol
LogP4.97
Rot. Bonds2

About 1-chloro-7,8-dimethoxy-2-methylphenanthrene

1-chloro-7,8-dimethoxy-2-methylphenanthrene (PubChem CID 10517362) has the molecular formula C17H15ClO2 and a molecular weight of 286.76 g/mol. Its IUPAC name is 1-chloro-7,8-dimethoxy-2-methylphenanthrene.

Molecular Properties

Compound Name1-chloro-7,8-dimethoxy-2-methylphenanthrene
PubChem CID10517362
Molecular FormulaC17H15ClO2
Molecular Weight286.76 g/mol
Exact Mass286.08
IUPAC Name1-chloro-7,8-dimethoxy-2-methylphenanthrene
SMILESCOc1ccc2c(ccc3c(Cl)c(C)ccc32)c1OC
InChIInChI=1S/C17H15ClO2/c1-10-4-5-11-12-8-9-15(19-2)17(20-3)14(12)7-6-13(11)16(10)18/h4-9H,1-3H3
InChIKeyZVKPFQBTSWFVIE-UHFFFAOYSA-N
XLogP4.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-7,8-dimethoxy-2-methylphenanthrene?
The IUPAC name of 1-chloro-7,8-dimethoxy-2-methylphenanthrene (CID 10517362) is 1-chloro-7,8-dimethoxy-2-methylphenanthrene.
What is the SMILES notation for 1-chloro-7,8-dimethoxy-2-methylphenanthrene?
The canonical SMILES for 1-chloro-7,8-dimethoxy-2-methylphenanthrene is COc1ccc2c(ccc3c(Cl)c(C)ccc32)c1OC.
What is the InChIKey of 1-chloro-7,8-dimethoxy-2-methylphenanthrene?
The InChIKey is ZVKPFQBTSWFVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO2/c1-10-4-5-11-12-8-9-15(19-2)17(20-3)14(12)7-6-13(11)16(10)18/h4-9H,1-3H3.
What are the key properties of 1-chloro-7,8-dimethoxy-2-methylphenanthrene?
1-chloro-7,8-dimethoxy-2-methylphenanthrene has a molecular weight of 286.76 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7,8-dimethoxy-2-methylphenanthrene is sourced from PubChem (CID 10517362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).