(3-chlorophenyl)-[2,4-dichloro-3-[(4-methoxyphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol

C29H21Cl3N2O2 — CID 74221260

IUPAC(3-chlorophenyl)-[2,4-dichloro-3-[(4-methoxyphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol
SMILESCOc1ccc(Cc2c(Cl)nc3ccc(C(O)(c4cccnc4)c4cccc(Cl)c4)cc3c2Cl)cc1
InChIInChI=1S/C29H21Cl3N2O2/c1-36-23-10-7-18(8-11-23)14-25-27(31)24-16-20(9-12-26(24)34-28(25)32)29(35,21-5-3-13-33-17-21)19-4-2-6-22(30)15-19/h2-13,15-17,35H,14H2,1H3
InChIKeyKGSQNIJWCOLAGX-UHFFFAOYSA-N
MW535.86 g/mol
LogP7.47
Rot. Bonds6

About (3-chlorophenyl)-[2,4-dichloro-3-[(4-methoxyphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol

(3-chlorophenyl)-[2,4-dichloro-3-[(4-methoxyphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol (PubChem CID 74221260) has the molecular formula C29H21Cl3N2O2 and a molecular weight of 535.86 g/mol. Its IUPAC name is (3-chlorophenyl)-[2,4-dichloro-3-[(4-methoxyphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name(3-chlorophenyl)-[2,4-dichloro-3-[(4-methoxyphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol
PubChem CID74221260
Molecular FormulaC29H21Cl3N2O2
Molecular Weight535.86 g/mol
Exact Mass534.07
IUPAC Name(3-chlorophenyl)-[2,4-dichloro-3-[(4-methoxyphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol
SMILESCOc1ccc(Cc2c(Cl)nc3ccc(C(O)(c4cccnc4)c4cccc(Cl)c4)cc3c2Cl)cc1
InChIInChI=1S/C29H21Cl3N2O2/c1-36-23-10-7-18(8-11-23)14-25-27(31)24-16-20(9-12-26(24)34-28(25)32)29(35,21-5-3-13-33-17-21)19-4-2-6-22(30)15-19/h2-13,15-17,35H,14H2,1H3
InChIKeyKGSQNIJWCOLAGX-UHFFFAOYSA-N
XLogP7.47
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.86
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(7-Methoxyquinolin-4-yl)-2-methylphenol
CID 135567383
Biarylether alcohol quinoline, 5i
CID 44472990
4-(3-Chloro-4-methoxy-benzylamino)-3-hydroxymethyl-quinoline-6-carbonitrile
CID 10269511
4-(3-Chloro-4-methoxy-benzylamino)-8-ethyl-3-hydroxymethyl-quinoline-6-carbonitrile
CID 10452463
3-[7-Chloro-3-(3,5-dimethylphenyl)-4-{2-[(2R)-piperidin-2-yl]ethoxy}quinolin-6-yl]phenol
CID 24951598
4-[7-Chloro-3-(3,5-dimethylphenyl)-4-{2-[(2R)-piperidin-2-yl]ethoxy}quinolin-6-yl]phenol
CID 24952323
3-[4-(3-Aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)-6-quinolinyl]phenol
CID 52936725
4-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)-2-methylbutan-2-ol
CID 46933992
2-[[4-[(E)-1-(4-chlorophenyl)-3-pyridin-4-yloxyprop-1-en-2-yl]phenoxy]methyl]quinoline
CID 70169344
4-Chloro-7-(3-phenylpropoxy)quinoline
CID 78324295
(2,4-Dichloro-3-phenylquinolin-6-yl)-phenyl-pyridin-3-ylmethanol
CID 117869774
US10201546, Example 133a
CID 118022286

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[2,4-dichloro-3-[(4-methoxyphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol?
The IUPAC name of (3-chlorophenyl)-[2,4-dichloro-3-[(4-methoxyphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol (CID 74221260) is (3-chlorophenyl)-[2,4-dichloro-3-[(4-methoxyphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for (3-chlorophenyl)-[2,4-dichloro-3-[(4-methoxyphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol?
The canonical SMILES for (3-chlorophenyl)-[2,4-dichloro-3-[(4-methoxyphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol is COc1ccc(Cc2c(Cl)nc3ccc(C(O)(c4cccnc4)c4cccc(Cl)c4)cc3c2Cl)cc1.
What is the InChIKey of (3-chlorophenyl)-[2,4-dichloro-3-[(4-methoxyphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol?
The InChIKey is KGSQNIJWCOLAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl3N2O2/c1-36-23-10-7-18(8-11-23)14-25-27(31)24-16-20(9-12-26(24)34-28(25)32)29(35,21-5-3-13-33-17-21)19-4-2-6-22(30)15-19/h2-13,15-17,35H,14H2,1H3.
What are the key properties of (3-chlorophenyl)-[2,4-dichloro-3-[(4-methoxyphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol?
(3-chlorophenyl)-[2,4-dichloro-3-[(4-methoxyphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol has a molecular weight of 535.86 g/mol, XLogP of 7.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[2,4-dichloro-3-[(4-methoxyphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 74221260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).