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

C29H22Cl3N3O — CID 74223160

IUPAC(3-chlorophenyl)-[2,4-dichloro-3-(N-ethylanilino)quinolin-6-yl]-pyridin-3-ylmethanol
SMILESCCN(c1ccccc1)c1c(Cl)nc2ccc(C(O)(c3cccnc3)c3cccc(Cl)c3)cc2c1Cl
InChIInChI=1S/C29H22Cl3N3O/c1-2-35(23-11-4-3-5-12-23)27-26(31)24-17-20(13-14-25(24)34-28(27)32)29(36,21-9-7-15-33-18-21)19-8-6-10-22(30)16-19/h3-18,36H,2H2,1H3
InChIKeyMDEOYKJUOUYVQF-UHFFFAOYSA-N
MW534.87 g/mol
LogP8.03
Rot. Bonds6

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

(3-chlorophenyl)-[2,4-dichloro-3-(N-ethylanilino)quinolin-6-yl]-pyridin-3-ylmethanol (PubChem CID 74223160) has the molecular formula C29H22Cl3N3O and a molecular weight of 534.87 g/mol. Its IUPAC name is (3-chlorophenyl)-[2,4-dichloro-3-(N-ethylanilino)quinolin-6-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name(3-chlorophenyl)-[2,4-dichloro-3-(N-ethylanilino)quinolin-6-yl]-pyridin-3-ylmethanol
PubChem CID74223160
Molecular FormulaC29H22Cl3N3O
Molecular Weight534.87 g/mol
Exact Mass533.08
IUPAC Name(3-chlorophenyl)-[2,4-dichloro-3-(N-ethylanilino)quinolin-6-yl]-pyridin-3-ylmethanol
SMILESCCN(c1ccccc1)c1c(Cl)nc2ccc(C(O)(c3cccnc3)c3cccc(Cl)c3)cc2c1Cl
InChIInChI=1S/C29H22Cl3N3O/c1-2-35(23-11-4-3-5-12-23)27-26(31)24-17-20(13-14-25(24)34-28(27)32)29(36,21-9-7-15-33-18-21)19-8-6-10-22(30)16-19/h3-18,36H,2H2,1H3
InChIKeyMDEOYKJUOUYVQF-UHFFFAOYSA-N
XLogP8.03
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.87
LogP ≤ 58.03
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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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[2,4-dichloro-3-(N-ethylanilino)quinolin-6-yl]-pyridin-3-ylmethanol?
The IUPAC name of (3-chlorophenyl)-[2,4-dichloro-3-(N-ethylanilino)quinolin-6-yl]-pyridin-3-ylmethanol (CID 74223160) is (3-chlorophenyl)-[2,4-dichloro-3-(N-ethylanilino)quinolin-6-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for (3-chlorophenyl)-[2,4-dichloro-3-(N-ethylanilino)quinolin-6-yl]-pyridin-3-ylmethanol?
The canonical SMILES for (3-chlorophenyl)-[2,4-dichloro-3-(N-ethylanilino)quinolin-6-yl]-pyridin-3-ylmethanol is CCN(c1ccccc1)c1c(Cl)nc2ccc(C(O)(c3cccnc3)c3cccc(Cl)c3)cc2c1Cl.
What is the InChIKey of (3-chlorophenyl)-[2,4-dichloro-3-(N-ethylanilino)quinolin-6-yl]-pyridin-3-ylmethanol?
The InChIKey is MDEOYKJUOUYVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl3N3O/c1-2-35(23-11-4-3-5-12-23)27-26(31)24-17-20(13-14-25(24)34-28(27)32)29(36,21-9-7-15-33-18-21)19-8-6-10-22(30)16-19/h3-18,36H,2H2,1H3.
What are the key properties of (3-chlorophenyl)-[2,4-dichloro-3-(N-ethylanilino)quinolin-6-yl]-pyridin-3-ylmethanol?
(3-chlorophenyl)-[2,4-dichloro-3-(N-ethylanilino)quinolin-6-yl]-pyridin-3-ylmethanol has a molecular weight of 534.87 g/mol, XLogP of 8.03, 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-(N-ethylanilino)quinolin-6-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 74223160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).