[3-tert-butyl-4-chloro-2-[(E)-2-phenylethenyl]quinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol

C33H28Cl2N2O — CID 118031206

IUPAC[3-tert-butyl-4-chloro-2-[(E)-2-phenylethenyl]quinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol
SMILESCC(C)(C)c1c(/C=C/c2ccccc2)nc2ccc(C(O)(c3cccnc3)c3cccc(Cl)c3)cc2c1Cl
InChIInChI=1S/C33H28Cl2N2O/c1-32(2,3)30-29(16-14-22-9-5-4-6-10-22)37-28-17-15-24(20-27(28)31(30)35)33(38,25-12-8-18-36-21-25)23-11-7-13-26(34)19-23/h4-21,38H,1-3H3/b16-14+
InChIKeyHFYJUSZGMWKHTA-JQIJEIRASA-N
MW539.51 g/mol
LogP8.69
Rot. Bonds5

About [3-tert-butyl-4-chloro-2-[(E)-2-phenylethenyl]quinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol

[3-tert-butyl-4-chloro-2-[(E)-2-phenylethenyl]quinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol (PubChem CID 118031206) has the molecular formula C33H28Cl2N2O and a molecular weight of 539.51 g/mol. Its IUPAC name is [3-tert-butyl-4-chloro-2-[(E)-2-phenylethenyl]quinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[3-tert-butyl-4-chloro-2-[(E)-2-phenylethenyl]quinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol
PubChem CID118031206
Molecular FormulaC33H28Cl2N2O
Molecular Weight539.51 g/mol
Exact Mass538.16
IUPAC Name[3-tert-butyl-4-chloro-2-[(E)-2-phenylethenyl]quinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol
SMILESCC(C)(C)c1c(/C=C/c2ccccc2)nc2ccc(C(O)(c3cccnc3)c3cccc(Cl)c3)cc2c1Cl
InChIInChI=1S/C33H28Cl2N2O/c1-32(2,3)30-29(16-14-22-9-5-4-6-10-22)37-28-17-15-24(20-27(28)31(30)35)33(38,25-12-8-18-36-21-25)23-11-7-13-26(34)19-23/h4-21,38H,1-3H3/b16-14+
InChIKeyHFYJUSZGMWKHTA-JQIJEIRASA-N
XLogP8.69
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-4-chloro-2-[(E)-2-phenylethenyl]quinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol?
The IUPAC name of [3-tert-butyl-4-chloro-2-[(E)-2-phenylethenyl]quinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol (CID 118031206) is [3-tert-butyl-4-chloro-2-[(E)-2-phenylethenyl]quinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol.
What is the SMILES notation for [3-tert-butyl-4-chloro-2-[(E)-2-phenylethenyl]quinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol?
The canonical SMILES for [3-tert-butyl-4-chloro-2-[(E)-2-phenylethenyl]quinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol is CC(C)(C)c1c(/C=C/c2ccccc2)nc2ccc(C(O)(c3cccnc3)c3cccc(Cl)c3)cc2c1Cl.
What is the InChIKey of [3-tert-butyl-4-chloro-2-[(E)-2-phenylethenyl]quinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol?
The InChIKey is HFYJUSZGMWKHTA-JQIJEIRASA-N. The full InChI is InChI=1S/C33H28Cl2N2O/c1-32(2,3)30-29(16-14-22-9-5-4-6-10-22)37-28-17-15-24(20-27(28)31(30)35)33(38,25-12-8-18-36-21-25)23-11-7-13-26(34)19-23/h4-21,38H,1-3H3/b16-14+.
What are the key properties of [3-tert-butyl-4-chloro-2-[(E)-2-phenylethenyl]quinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol?
[3-tert-butyl-4-chloro-2-[(E)-2-phenylethenyl]quinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol has a molecular weight of 539.51 g/mol, XLogP of 8.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-4-chloro-2-[(E)-2-phenylethenyl]quinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol is sourced from PubChem (CID 118031206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).