4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline

C30H21ClF3NO — CID 141119965

IUPAC4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cccc2c(-c3cccc(OCc4ccc(CCl)cc4)c3)c(-c3ccccc3)cnc12
InChIInChI=1S/C30H21ClF3NO/c31-17-20-12-14-21(15-13-20)19-36-24-9-4-8-23(16-24)28-25-10-5-11-27(30(32,33)34)29(25)35-18-26(28)22-6-2-1-3-7-22/h1-16,18H,17,19H2
InChIKeyLQAIXPHVHIDHKQ-UHFFFAOYSA-N
MW503.95 g/mol
LogP8.91
Rot. Bonds6

About 4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline

4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline (PubChem CID 141119965) has the molecular formula C30H21ClF3NO and a molecular weight of 503.95 g/mol. Its IUPAC name is 4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
PubChem CID141119965
Molecular FormulaC30H21ClF3NO
Molecular Weight503.95 g/mol
Exact Mass503.13
IUPAC Name4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cccc2c(-c3cccc(OCc4ccc(CCl)cc4)c3)c(-c3ccccc3)cnc12
InChIInChI=1S/C30H21ClF3NO/c31-17-20-12-14-21(15-13-20)19-36-24-9-4-8-23(16-24)28-25-10-5-11-27(30(32,33)34)29(25)35-18-26(28)22-6-2-1-3-7-22/h1-16,18H,17,19H2
InChIKeyLQAIXPHVHIDHKQ-UHFFFAOYSA-N
XLogP8.91
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.95
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline (CID 141119965) is 4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline is FC(F)(F)c1cccc2c(-c3cccc(OCc4ccc(CCl)cc4)c3)c(-c3ccccc3)cnc12.
What is the InChIKey of 4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline?
The InChIKey is LQAIXPHVHIDHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF3NO/c31-17-20-12-14-21(15-13-20)19-36-24-9-4-8-23(16-24)28-25-10-5-11-27(30(32,33)34)29(25)35-18-26(28)22-6-2-1-3-7-22/h1-16,18H,17,19H2.
What are the key properties of 4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline?
4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline has a molecular weight of 503.95 g/mol, XLogP of 8.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 141119965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).