4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-oxoazetidin-1-yl)quinolin-3-yl]oxybenzonitrile

C30H21Cl2N5O3 — CID 118005462

IUPAC4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-oxoazetidin-1-yl)quinolin-3-yl]oxybenzonitrile
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(N3CCC3=O)c(Oc3ccc(C#N)cc3)c(Cl)c2c1
InChIInChI=1S/C30H21Cl2N5O3/c1-36-17-34-16-25(36)30(39,19-4-7-21(31)8-5-19)20-6-11-24-23(14-20)27(32)28(29(35-24)37-13-12-26(37)38)40-22-9-2-18(15-33)3-10-22/h2-11,14,16-17,39H,12-13H2,1H3
InChIKeyAOTGFRMZPWMERV-UHFFFAOYSA-N
MW570.44 g/mol
LogP5.96
Rot. Bonds6

About 4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-oxoazetidin-1-yl)quinolin-3-yl]oxybenzonitrile

4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-oxoazetidin-1-yl)quinolin-3-yl]oxybenzonitrile (PubChem CID 118005462) has the molecular formula C30H21Cl2N5O3 and a molecular weight of 570.44 g/mol. Its IUPAC name is 4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-oxoazetidin-1-yl)quinolin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-oxoazetidin-1-yl)quinolin-3-yl]oxybenzonitrile
PubChem CID118005462
Molecular FormulaC30H21Cl2N5O3
Molecular Weight570.44 g/mol
Exact Mass569.10
IUPAC Name4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-oxoazetidin-1-yl)quinolin-3-yl]oxybenzonitrile
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(N3CCC3=O)c(Oc3ccc(C#N)cc3)c(Cl)c2c1
InChIInChI=1S/C30H21Cl2N5O3/c1-36-17-34-16-25(36)30(39,19-4-7-21(31)8-5-19)20-6-11-24-23(14-20)27(32)28(29(35-24)37-13-12-26(37)38)40-22-9-2-18(15-33)3-10-22/h2-11,14,16-17,39H,12-13H2,1H3
InChIKeyAOTGFRMZPWMERV-UHFFFAOYSA-N
XLogP5.96
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.44
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(R)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 138805768
[4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile
CID 157234037
1-[2-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenylquinolin-2-yl]oxyethyl]pyrrolidin-2-one
CID 90101351
(2,4-dichloro-3-phenoxyquinolin-6-yl)-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol
CID 74223744
(4-chloro-2-methoxy-3-phenylquinolin-6-yl)-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 118014397
[4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 118022713
(4-chlorophenyl)-[4-(3,5-dimethylphenyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)methanol
CID 46236886
(3-benzyl-2,4-dimethylquinolin-6-yl)-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 74220812
[3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 149214140
[4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methanol;(4-chloro-2-ethoxy-3-phenoxyquinolin-6-yl)-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;(4-chlorophenyl)-(2,4-dichloro-3-phenoxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol;(2,4-dichloro-3-phenoxyquinolin-6-yl)-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol
CID 162256615
4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-yl-6,7-dihydroquinolin-3-yl]oxy]benzonitrile
CID 162571555
(4-chloro-3-ethoxy-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methanol
CID 118031345

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-oxoazetidin-1-yl)quinolin-3-yl]oxybenzonitrile?
The IUPAC name of 4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-oxoazetidin-1-yl)quinolin-3-yl]oxybenzonitrile (CID 118005462) is 4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-oxoazetidin-1-yl)quinolin-3-yl]oxybenzonitrile.
What is the SMILES notation for 4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-oxoazetidin-1-yl)quinolin-3-yl]oxybenzonitrile?
The canonical SMILES for 4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-oxoazetidin-1-yl)quinolin-3-yl]oxybenzonitrile is Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(N3CCC3=O)c(Oc3ccc(C#N)cc3)c(Cl)c2c1.
What is the InChIKey of 4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-oxoazetidin-1-yl)quinolin-3-yl]oxybenzonitrile?
The InChIKey is AOTGFRMZPWMERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2N5O3/c1-36-17-34-16-25(36)30(39,19-4-7-21(31)8-5-19)20-6-11-24-23(14-20)27(32)28(29(35-24)37-13-12-26(37)38)40-22-9-2-18(15-33)3-10-22/h2-11,14,16-17,39H,12-13H2,1H3.
What are the key properties of 4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-oxoazetidin-1-yl)quinolin-3-yl]oxybenzonitrile?
4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-oxoazetidin-1-yl)quinolin-3-yl]oxybenzonitrile has a molecular weight of 570.44 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-oxoazetidin-1-yl)quinolin-3-yl]oxybenzonitrile is sourced from PubChem (CID 118005462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).