8-chloro-2-(4-ethylphenyl)-N-[(Z)-1-(3-propoxyphenyl)ethylideneamino]quinoline-4-carboxamide

C29H28ClN3O2 — CID 23098533

IUPAC8-chloro-2-(4-ethylphenyl)-N-[(Z)-1-(3-propoxyphenyl)ethylideneamino]quinoline-4-carboxamide
SMILESCCCOc1cccc(/C(C)=N\NC(=O)c2cc(-c3ccc(CC)cc3)nc3c(Cl)cccc23)c1
InChIInChI=1S/C29H28ClN3O2/c1-4-16-35-23-9-6-8-22(17-23)19(3)32-33-29(34)25-18-27(21-14-12-20(5-2)13-15-21)31-28-24(25)10-7-11-26(28)30/h6-15,17-18H,4-5,16H2,1-3H3,(H,33,34)/b32-19-
InChIKeyYGHWORZGYMZVGF-MZFJOGFUSA-N
MW486.02 g/mol
LogP7.06
Rot. Bonds8

About 8-chloro-2-(4-ethylphenyl)-N-[(Z)-1-(3-propoxyphenyl)ethylideneamino]quinoline-4-carboxamide

8-chloro-2-(4-ethylphenyl)-N-[(Z)-1-(3-propoxyphenyl)ethylideneamino]quinoline-4-carboxamide (PubChem CID 23098533) has the molecular formula C29H28ClN3O2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 8-chloro-2-(4-ethylphenyl)-N-[(Z)-1-(3-propoxyphenyl)ethylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name8-chloro-2-(4-ethylphenyl)-N-[(Z)-1-(3-propoxyphenyl)ethylideneamino]quinoline-4-carboxamide
PubChem CID23098533
Molecular FormulaC29H28ClN3O2
Molecular Weight486.02 g/mol
Exact Mass485.19
IUPAC Name8-chloro-2-(4-ethylphenyl)-N-[(Z)-1-(3-propoxyphenyl)ethylideneamino]quinoline-4-carboxamide
SMILESCCCOc1cccc(/C(C)=N\NC(=O)c2cc(-c3ccc(CC)cc3)nc3c(Cl)cccc23)c1
InChIInChI=1S/C29H28ClN3O2/c1-4-16-35-23-9-6-8-22(17-23)19(3)32-33-29(34)25-18-27(21-14-12-20(5-2)13-15-21)31-28-24(25)10-7-11-26(28)30/h6-15,17-18H,4-5,16H2,1-3H3,(H,33,34)/b32-19-
InChIKeyYGHWORZGYMZVGF-MZFJOGFUSA-N
XLogP7.06
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-chloro-2-(4-ethylphenyl)-N-[(E)-1-(4-propan-2-yloxyphenyl)ethylideneamino]quinoline-4-carboxamide
CID 17338089
8-chloro-2-(4-ethylphenyl)-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide
CID 17310976
8-chloro-2-(4-ethylphenyl)quinoline-4-carbohydrazide
CID 5172981
8-chloro-N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylquinoline-4-carboxamide
CID 17349846
N-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-3-ylquinoline-4-carboxamide
CID 4694326
2-(4-ethoxyphenyl)-N-[(E)-1-pyridin-3-ylethylideneamino]quinoline-4-carboxamide
CID 25237307
N-[1-(3,4-dichlorophenyl)ethylideneamino]-2-phenylquinoline-4-carboxamide
CID 3806436
N-[(E)-1-(3,4-dichlorophenyl)ethylideneamino]-4-propoxybenzamide
CID 133169925
2-(4-methylphenyl)-N-[(Z)-1-phenylethylideneamino]quinoline-4-carboxamide
CID 6092876
2-(4-chlorophenyl)-8-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide
CID 17337998
2-phenyl-N-[1-(4-phenylphenyl)ethylideneamino]quinoline-4-carboxamide
CID 3752966
2-(3-chlorophenoxy)-N-[(E)-1-(4-ethylphenyl)ethylideneamino]acetamide
CID 7334037

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(4-ethylphenyl)-N-[(Z)-1-(3-propoxyphenyl)ethylideneamino]quinoline-4-carboxamide?
The IUPAC name of 8-chloro-2-(4-ethylphenyl)-N-[(Z)-1-(3-propoxyphenyl)ethylideneamino]quinoline-4-carboxamide (CID 23098533) is 8-chloro-2-(4-ethylphenyl)-N-[(Z)-1-(3-propoxyphenyl)ethylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 8-chloro-2-(4-ethylphenyl)-N-[(Z)-1-(3-propoxyphenyl)ethylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 8-chloro-2-(4-ethylphenyl)-N-[(Z)-1-(3-propoxyphenyl)ethylideneamino]quinoline-4-carboxamide is CCCOc1cccc(/C(C)=N\NC(=O)c2cc(-c3ccc(CC)cc3)nc3c(Cl)cccc23)c1.
What is the InChIKey of 8-chloro-2-(4-ethylphenyl)-N-[(Z)-1-(3-propoxyphenyl)ethylideneamino]quinoline-4-carboxamide?
The InChIKey is YGHWORZGYMZVGF-MZFJOGFUSA-N. The full InChI is InChI=1S/C29H28ClN3O2/c1-4-16-35-23-9-6-8-22(17-23)19(3)32-33-29(34)25-18-27(21-14-12-20(5-2)13-15-21)31-28-24(25)10-7-11-26(28)30/h6-15,17-18H,4-5,16H2,1-3H3,(H,33,34)/b32-19-.
What are the key properties of 8-chloro-2-(4-ethylphenyl)-N-[(Z)-1-(3-propoxyphenyl)ethylideneamino]quinoline-4-carboxamide?
8-chloro-2-(4-ethylphenyl)-N-[(Z)-1-(3-propoxyphenyl)ethylideneamino]quinoline-4-carboxamide has a molecular weight of 486.02 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(4-ethylphenyl)-N-[(Z)-1-(3-propoxyphenyl)ethylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 23098533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).