1-(4-chlorophenyl)-3-(4-ethoxyphenyl)benzo[f]quinoline;hydrochloride

C27H21Cl2NO — CID 90485158

IUPAC1-(4-chlorophenyl)-3-(4-ethoxyphenyl)benzo[f]quinoline;hydrochloride
SMILESCCOc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(ccc4ccccc43)n2)cc1.Cl
InChIInChI=1S/C27H20ClNO.ClH/c1-2-30-22-14-9-20(10-15-22)26-17-24(19-7-12-21(28)13-8-19)27-23-6-4-3-5-18(23)11-16-25(27)29-26;/h3-17H,2H2,1H3;1H
InChIKeyMFYBTZUEDCIBKV-UHFFFAOYSA-N
MW446.38 g/mol
LogP8.20
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)benzo[f]quinoline;hydrochloride

1-(4-chlorophenyl)-3-(4-ethoxyphenyl)benzo[f]quinoline;hydrochloride (PubChem CID 90485158) has the molecular formula C27H21Cl2NO and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)benzo[f]quinoline;hydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-ethoxyphenyl)benzo[f]quinoline;hydrochloride
PubChem CID90485158
Molecular FormulaC27H21Cl2NO
Molecular Weight446.38 g/mol
Exact Mass445.10
IUPAC Name1-(4-chlorophenyl)-3-(4-ethoxyphenyl)benzo[f]quinoline;hydrochloride
SMILESCCOc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(ccc4ccccc43)n2)cc1.Cl
InChIInChI=1S/C27H20ClNO.ClH/c1-2-30-22-14-9-20(10-15-22)26-17-24(19-7-12-21(28)13-8-19)27-23-6-4-3-5-18(23)11-16-25(27)29-26;/h3-17H,2H2,1H3;1H
InChIKeyMFYBTZUEDCIBKV-UHFFFAOYSA-N
XLogP8.20
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 58.20
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-(4-chlorophenyl)-3-(4-ethoxyphenyl)benzo[f]quinoline;hydrochloride?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)benzo[f]quinoline;hydrochloride (CID 90485158) is 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)benzo[f]quinoline;hydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)benzo[f]quinoline;hydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)benzo[f]quinoline;hydrochloride is CCOc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(ccc4ccccc43)n2)cc1.Cl.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)benzo[f]quinoline;hydrochloride?
The InChIKey is MFYBTZUEDCIBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClNO.ClH/c1-2-30-22-14-9-20(10-15-22)26-17-24(19-7-12-21(28)13-8-19)27-23-6-4-3-5-18(23)11-16-25(27)29-26;/h3-17H,2H2,1H3;1H.
What are the key properties of 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)benzo[f]quinoline;hydrochloride?
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)benzo[f]quinoline;hydrochloride has a molecular weight of 446.38 g/mol, XLogP of 8.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)benzo[f]quinoline;hydrochloride is sourced from PubChem (CID 90485158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).