2-(2-chlorophenoxy)-8-fluoro-1,3-dimethylphenanthrene

C22H16ClFO — CID 102460424

IUPAC2-(2-chlorophenoxy)-8-fluoro-1,3-dimethylphenanthrene
SMILESCc1cc2c(ccc3c(F)cccc32)c(C)c1Oc1ccccc1Cl
InChIInChI=1S/C22H16ClFO/c1-13-12-18-15(10-11-17-16(18)6-5-8-20(17)24)14(2)22(13)25-21-9-4-3-7-19(21)23/h3-12H,1-2H3
InChIKeyXQNRGVPTTQKMPV-UHFFFAOYSA-N
MW350.82 g/mol
LogP7.19
Rot. Bonds2

About 2-(2-chlorophenoxy)-8-fluoro-1,3-dimethylphenanthrene

2-(2-chlorophenoxy)-8-fluoro-1,3-dimethylphenanthrene (PubChem CID 102460424) has the molecular formula C22H16ClFO and a molecular weight of 350.82 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-8-fluoro-1,3-dimethylphenanthrene.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-8-fluoro-1,3-dimethylphenanthrene
PubChem CID102460424
Molecular FormulaC22H16ClFO
Molecular Weight350.82 g/mol
Exact Mass350.09
IUPAC Name2-(2-chlorophenoxy)-8-fluoro-1,3-dimethylphenanthrene
SMILESCc1cc2c(ccc3c(F)cccc32)c(C)c1Oc1ccccc1Cl
InChIInChI=1S/C22H16ClFO/c1-13-12-18-15(10-11-17-16(18)6-5-8-20(17)24)14(2)22(13)25-21-9-4-3-7-19(21)23/h3-12H,1-2H3
InChIKeyXQNRGVPTTQKMPV-UHFFFAOYSA-N
XLogP7.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.82
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-(2-chlorophenoxy)-8-fluoro-1,3-dimethylphenanthrene?
The IUPAC name of 2-(2-chlorophenoxy)-8-fluoro-1,3-dimethylphenanthrene (CID 102460424) is 2-(2-chlorophenoxy)-8-fluoro-1,3-dimethylphenanthrene.
What is the SMILES notation for 2-(2-chlorophenoxy)-8-fluoro-1,3-dimethylphenanthrene?
The canonical SMILES for 2-(2-chlorophenoxy)-8-fluoro-1,3-dimethylphenanthrene is Cc1cc2c(ccc3c(F)cccc32)c(C)c1Oc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenoxy)-8-fluoro-1,3-dimethylphenanthrene?
The InChIKey is XQNRGVPTTQKMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFO/c1-13-12-18-15(10-11-17-16(18)6-5-8-20(17)24)14(2)22(13)25-21-9-4-3-7-19(21)23/h3-12H,1-2H3.
What are the key properties of 2-(2-chlorophenoxy)-8-fluoro-1,3-dimethylphenanthrene?
2-(2-chlorophenoxy)-8-fluoro-1,3-dimethylphenanthrene has a molecular weight of 350.82 g/mol, XLogP of 7.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-8-fluoro-1,3-dimethylphenanthrene is sourced from PubChem (CID 102460424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).