2,4-dichloro-6-[(3-chlorophenyl)-methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinoline

C29H18Cl3F3N2O — CID 162594334

IUPAC2,4-dichloro-6-[(3-chlorophenyl)-methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinoline
SMILESCOC(c1ccc(C(F)(F)F)nc1)(c1cccc(Cl)c1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
InChIInChI=1S/C29H18Cl3F3N2O/c1-38-28(18-8-5-9-21(30)14-18,20-11-13-24(36-16-20)29(33,34)35)19-10-12-23-22(15-19)26(31)25(27(32)37-23)17-6-3-2-4-7-17/h2-16H,1H3
InChIKeyMFEXDRAKQJUDCH-UHFFFAOYSA-N
MW573.83 g/mol
LogP9.21
Rot. Bonds5

About 2,4-dichloro-6-[(3-chlorophenyl)-methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinoline

2,4-dichloro-6-[(3-chlorophenyl)-methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinoline (PubChem CID 162594334) has the molecular formula C29H18Cl3F3N2O and a molecular weight of 573.83 g/mol. Its IUPAC name is 2,4-dichloro-6-[(3-chlorophenyl)-methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinoline.

Molecular Properties

Compound Name2,4-dichloro-6-[(3-chlorophenyl)-methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinoline
PubChem CID162594334
Molecular FormulaC29H18Cl3F3N2O
Molecular Weight573.83 g/mol
Exact Mass572.04
IUPAC Name2,4-dichloro-6-[(3-chlorophenyl)-methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinoline
SMILESCOC(c1ccc(C(F)(F)F)nc1)(c1cccc(Cl)c1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
InChIInChI=1S/C29H18Cl3F3N2O/c1-38-28(18-8-5-9-21(30)14-18,20-11-13-24(36-16-20)29(33,34)35)19-10-12-23-22(15-19)26(31)25(27(32)37-23)17-6-3-2-4-7-17/h2-16H,1H3
InChIKeyMFEXDRAKQJUDCH-UHFFFAOYSA-N
XLogP9.21
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.83
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(3-chlorophenyl)-methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinoline?
The IUPAC name of 2,4-dichloro-6-[(3-chlorophenyl)-methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinoline (CID 162594334) is 2,4-dichloro-6-[(3-chlorophenyl)-methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinoline.
What is the SMILES notation for 2,4-dichloro-6-[(3-chlorophenyl)-methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinoline?
The canonical SMILES for 2,4-dichloro-6-[(3-chlorophenyl)-methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinoline is COC(c1ccc(C(F)(F)F)nc1)(c1cccc(Cl)c1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1.
What is the InChIKey of 2,4-dichloro-6-[(3-chlorophenyl)-methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinoline?
The InChIKey is MFEXDRAKQJUDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Cl3F3N2O/c1-38-28(18-8-5-9-21(30)14-18,20-11-13-24(36-16-20)29(33,34)35)19-10-12-23-22(15-19)26(31)25(27(32)37-23)17-6-3-2-4-7-17/h2-16H,1H3.
What are the key properties of 2,4-dichloro-6-[(3-chlorophenyl)-methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinoline?
2,4-dichloro-6-[(3-chlorophenyl)-methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinoline has a molecular weight of 573.83 g/mol, XLogP of 9.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(3-chlorophenyl)-methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinoline is sourced from PubChem (CID 162594334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).