7-bromo-4-chloro-4-phenoxy-3H-quinoline

C15H11BrClNO — CID 134817401

IUPAC7-bromo-4-chloro-4-phenoxy-3H-quinoline
SMILESClC1(Oc2ccccc2)CC=Nc2cc(Br)ccc21
InChIInChI=1S/C15H11BrClNO/c16-11-6-7-13-14(10-11)18-9-8-15(13,17)19-12-4-2-1-3-5-12/h1-7,9-10H,8H2
InChIKeyDCDRKZOGJZDXCM-UHFFFAOYSA-N
MW336.62 g/mol
LogP5.03
Rot. Bonds2

About 7-bromo-4-chloro-4-phenoxy-3H-quinoline

7-bromo-4-chloro-4-phenoxy-3H-quinoline (PubChem CID 134817401) has the molecular formula C15H11BrClNO and a molecular weight of 336.62 g/mol. Its IUPAC name is 7-bromo-4-chloro-4-phenoxy-3H-quinoline.

Molecular Properties

Compound Name7-bromo-4-chloro-4-phenoxy-3H-quinoline
PubChem CID134817401
Molecular FormulaC15H11BrClNO
Molecular Weight336.62 g/mol
Exact Mass334.97
IUPAC Name7-bromo-4-chloro-4-phenoxy-3H-quinoline
SMILESClC1(Oc2ccccc2)CC=Nc2cc(Br)ccc21
InChIInChI=1S/C15H11BrClNO/c16-11-6-7-13-14(10-11)18-9-8-15(13,17)19-12-4-2-1-3-5-12/h1-7,9-10H,8H2
InChIKeyDCDRKZOGJZDXCM-UHFFFAOYSA-N
XLogP5.03
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.62
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-chloro-4-phenoxy-3H-quinoline?
The IUPAC name of 7-bromo-4-chloro-4-phenoxy-3H-quinoline (CID 134817401) is 7-bromo-4-chloro-4-phenoxy-3H-quinoline.
What is the SMILES notation for 7-bromo-4-chloro-4-phenoxy-3H-quinoline?
The canonical SMILES for 7-bromo-4-chloro-4-phenoxy-3H-quinoline is ClC1(Oc2ccccc2)CC=Nc2cc(Br)ccc21.
What is the InChIKey of 7-bromo-4-chloro-4-phenoxy-3H-quinoline?
The InChIKey is DCDRKZOGJZDXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO/c16-11-6-7-13-14(10-11)18-9-8-15(13,17)19-12-4-2-1-3-5-12/h1-7,9-10H,8H2.
What are the key properties of 7-bromo-4-chloro-4-phenoxy-3H-quinoline?
7-bromo-4-chloro-4-phenoxy-3H-quinoline has a molecular weight of 336.62 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-chloro-4-phenoxy-3H-quinoline is sourced from PubChem (CID 134817401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).