8-chloro-2-(4-ethylphenyl)-N-[(E)-1-(4-propan-2-yloxyphenyl)ethylideneamino]quinoline-4-carboxamide

C29H28ClN3O2 — CID 17338089

IUPAC8-chloro-2-(4-ethylphenyl)-N-[(E)-1-(4-propan-2-yloxyphenyl)ethylideneamino]quinoline-4-carboxamide
SMILESCCc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(OC(C)C)cc3)c3cccc(Cl)c3n2)cc1
InChIInChI=1S/C29H28ClN3O2/c1-5-20-9-11-22(12-10-20)27-17-25(24-7-6-8-26(30)28(24)31-27)29(34)33-32-19(4)21-13-15-23(16-14-21)35-18(2)3/h6-18H,5H2,1-4H3,(H,33,34)/b32-19+
InChIKeyQBWCCMFBYJNTEP-BIZUNTBRSA-N
MW486.02 g/mol
LogP7.06
Rot. Bonds7

About 8-chloro-2-(4-ethylphenyl)-N-[(E)-1-(4-propan-2-yloxyphenyl)ethylideneamino]quinoline-4-carboxamide

8-chloro-2-(4-ethylphenyl)-N-[(E)-1-(4-propan-2-yloxyphenyl)ethylideneamino]quinoline-4-carboxamide (PubChem CID 17338089) has the molecular formula C29H28ClN3O2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 8-chloro-2-(4-ethylphenyl)-N-[(E)-1-(4-propan-2-yloxyphenyl)ethylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name8-chloro-2-(4-ethylphenyl)-N-[(E)-1-(4-propan-2-yloxyphenyl)ethylideneamino]quinoline-4-carboxamide
PubChem CID17338089
Molecular FormulaC29H28ClN3O2
Molecular Weight486.02 g/mol
Exact Mass485.19
IUPAC Name8-chloro-2-(4-ethylphenyl)-N-[(E)-1-(4-propan-2-yloxyphenyl)ethylideneamino]quinoline-4-carboxamide
SMILESCCc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(OC(C)C)cc3)c3cccc(Cl)c3n2)cc1
InChIInChI=1S/C29H28ClN3O2/c1-5-20-9-11-22(12-10-20)27-17-25(24-7-6-8-26(30)28(24)31-27)29(34)33-32-19(4)21-13-15-23(16-14-21)35-18(2)3/h6-18H,5H2,1-4H3,(H,33,34)/b32-19+
InChIKeyQBWCCMFBYJNTEP-BIZUNTBRSA-N
XLogP7.06
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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-[(Z)-1-(3-propoxyphenyl)ethylideneamino]quinoline-4-carboxamide
CID 23098533
N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 6166144
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
2-phenyl-N-[1-(4-phenylphenyl)ethylideneamino]quinoline-4-carboxamide
CID 3752966
N-[1-(4-chlorophenyl)ethylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 5006267
[1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3730107
N-[1-(4-chlorophenyl)ethylideneamino]-2-phenylquinoline-4-carboxamide
CID 3563023
N-[1-(3,4-dichlorophenyl)ethylideneamino]-2-phenylquinoline-4-carboxamide
CID 3806436
2-cyclopropyl-N-[1-(4-ethylphenyl)ethylideneamino]quinoline-4-carboxamide
CID 1226462
2-(4-methylphenyl)-N-[(Z)-1-phenylethylideneamino]quinoline-4-carboxamide
CID 6092876

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(4-ethylphenyl)-N-[(E)-1-(4-propan-2-yloxyphenyl)ethylideneamino]quinoline-4-carboxamide?
The IUPAC name of 8-chloro-2-(4-ethylphenyl)-N-[(E)-1-(4-propan-2-yloxyphenyl)ethylideneamino]quinoline-4-carboxamide (CID 17338089) is 8-chloro-2-(4-ethylphenyl)-N-[(E)-1-(4-propan-2-yloxyphenyl)ethylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 8-chloro-2-(4-ethylphenyl)-N-[(E)-1-(4-propan-2-yloxyphenyl)ethylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 8-chloro-2-(4-ethylphenyl)-N-[(E)-1-(4-propan-2-yloxyphenyl)ethylideneamino]quinoline-4-carboxamide is CCc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(OC(C)C)cc3)c3cccc(Cl)c3n2)cc1.
What is the InChIKey of 8-chloro-2-(4-ethylphenyl)-N-[(E)-1-(4-propan-2-yloxyphenyl)ethylideneamino]quinoline-4-carboxamide?
The InChIKey is QBWCCMFBYJNTEP-BIZUNTBRSA-N. The full InChI is InChI=1S/C29H28ClN3O2/c1-5-20-9-11-22(12-10-20)27-17-25(24-7-6-8-26(30)28(24)31-27)29(34)33-32-19(4)21-13-15-23(16-14-21)35-18(2)3/h6-18H,5H2,1-4H3,(H,33,34)/b32-19+.
What are the key properties of 8-chloro-2-(4-ethylphenyl)-N-[(E)-1-(4-propan-2-yloxyphenyl)ethylideneamino]quinoline-4-carboxamide?
8-chloro-2-(4-ethylphenyl)-N-[(E)-1-(4-propan-2-yloxyphenyl)ethylideneamino]quinoline-4-carboxamide has a molecular weight of 486.02 g/mol, XLogP of 7.06, 7 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-[(E)-1-(4-propan-2-yloxyphenyl)ethylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 17338089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).