[2-butyl-4-chloro-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol

C36H31ClFN3O — CID 118012418

IUPAC[2-butyl-4-chloro-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol
SMILESCCCCc1nc2ccc(C(O)(c3cccnc3)c3cccc(F)c3)cc2c(Cl)c1Cc1ccc(-n2cccc2)cc1
InChIInChI=1S/C36H31ClFN3O/c1-2-3-11-33-31(21-25-12-15-30(16-13-25)41-19-4-5-20-41)35(37)32-23-27(14-17-34(32)40-33)36(42,28-9-7-18-39-24-28)26-8-6-10-29(38)22-26/h4-10,12-20,22-24,42H,2-3,11,21H2,1H3
InChIKeyXGVVTAFCORUAGZ-UHFFFAOYSA-N
MW576.12 g/mol
LogP8.43
Rot. Bonds9

About [2-butyl-4-chloro-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol

[2-butyl-4-chloro-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol (PubChem CID 118012418) has the molecular formula C36H31ClFN3O and a molecular weight of 576.12 g/mol. Its IUPAC name is [2-butyl-4-chloro-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[2-butyl-4-chloro-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol
PubChem CID118012418
Molecular FormulaC36H31ClFN3O
Molecular Weight576.12 g/mol
Exact Mass575.21
IUPAC Name[2-butyl-4-chloro-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol
SMILESCCCCc1nc2ccc(C(O)(c3cccnc3)c3cccc(F)c3)cc2c(Cl)c1Cc1ccc(-n2cccc2)cc1
InChIInChI=1S/C36H31ClFN3O/c1-2-3-11-33-31(21-25-12-15-30(16-13-25)41-19-4-5-20-41)35(37)32-23-27(14-17-34(32)40-33)36(42,28-9-7-18-39-24-28)26-8-6-10-29(38)22-26/h4-10,12-20,22-24,42H,2-3,11,21H2,1H3
InChIKeyXGVVTAFCORUAGZ-UHFFFAOYSA-N
XLogP8.43
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.12
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-butyl-4-chloro-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol?
The IUPAC name of [2-butyl-4-chloro-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol (CID 118012418) is [2-butyl-4-chloro-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol.
What is the SMILES notation for [2-butyl-4-chloro-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol?
The canonical SMILES for [2-butyl-4-chloro-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol is CCCCc1nc2ccc(C(O)(c3cccnc3)c3cccc(F)c3)cc2c(Cl)c1Cc1ccc(-n2cccc2)cc1.
What is the InChIKey of [2-butyl-4-chloro-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol?
The InChIKey is XGVVTAFCORUAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClFN3O/c1-2-3-11-33-31(21-25-12-15-30(16-13-25)41-19-4-5-20-41)35(37)32-23-27(14-17-34(32)40-33)36(42,28-9-7-18-39-24-28)26-8-6-10-29(38)22-26/h4-10,12-20,22-24,42H,2-3,11,21H2,1H3.
What are the key properties of [2-butyl-4-chloro-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol?
[2-butyl-4-chloro-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol has a molecular weight of 576.12 g/mol, XLogP of 8.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-4-chloro-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-fluorophenyl)-pyridin-3-ylmethanol is sourced from PubChem (CID 118012418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).