1-[2-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenylquinolin-2-yl]oxyethyl]pyrrolidin-2-one

C32H28Cl2N4O3 — CID 90101351

IUPAC1-[2-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenylquinolin-2-yl]oxyethyl]pyrrolidin-2-one
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(OCCN3CCCC3=O)c(-c3ccccc3)c(Cl)c2c1
InChIInChI=1S/C32H28Cl2N4O3/c1-37-20-35-19-27(37)32(40,22-9-12-24(33)13-10-22)23-11-14-26-25(18-23)30(34)29(21-6-3-2-4-7-21)31(36-26)41-17-16-38-15-5-8-28(38)39/h2-4,6-7,9-14,18-20,40H,5,8,15-17H2,1H3
InChIKeyFCDFZLOAPJITID-UHFFFAOYSA-N
MW587.51 g/mol
LogP6.23
Rot. Bonds8

About 1-[2-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenylquinolin-2-yl]oxyethyl]pyrrolidin-2-one

1-[2-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenylquinolin-2-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 90101351) has the molecular formula C32H28Cl2N4O3 and a molecular weight of 587.51 g/mol. Its IUPAC name is 1-[2-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenylquinolin-2-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenylquinolin-2-yl]oxyethyl]pyrrolidin-2-one
PubChem CID90101351
Molecular FormulaC32H28Cl2N4O3
Molecular Weight587.51 g/mol
Exact Mass586.15
IUPAC Name1-[2-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenylquinolin-2-yl]oxyethyl]pyrrolidin-2-one
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(OCCN3CCCC3=O)c(-c3ccccc3)c(Cl)c2c1
InChIInChI=1S/C32H28Cl2N4O3/c1-37-20-35-19-27(37)32(40,22-9-12-24(33)13-10-22)23-11-14-26-25(18-23)30(34)29(21-6-3-2-4-7-21)31(36-26)41-17-16-38-15-5-8-28(38)39/h2-4,6-7,9-14,18-20,40H,5,8,15-17H2,1H3
InChIKeyFCDFZLOAPJITID-UHFFFAOYSA-N
XLogP6.23
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.51
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenylquinolin-2-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenylquinolin-2-yl]oxyethyl]pyrrolidin-2-one (CID 90101351) is 1-[2-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenylquinolin-2-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenylquinolin-2-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenylquinolin-2-yl]oxyethyl]pyrrolidin-2-one is Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(OCCN3CCCC3=O)c(-c3ccccc3)c(Cl)c2c1.
What is the InChIKey of 1-[2-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenylquinolin-2-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is FCDFZLOAPJITID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N4O3/c1-37-20-35-19-27(37)32(40,22-9-12-24(33)13-10-22)23-11-14-26-25(18-23)30(34)29(21-6-3-2-4-7-21)31(36-26)41-17-16-38-15-5-8-28(38)39/h2-4,6-7,9-14,18-20,40H,5,8,15-17H2,1H3.
What are the key properties of 1-[2-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenylquinolin-2-yl]oxyethyl]pyrrolidin-2-one?
1-[2-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenylquinolin-2-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 587.51 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenylquinolin-2-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 90101351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).