N-[(E)-1-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]ethylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide

C37H34Cl2N4O4 — CID 17087433

IUPACN-[(E)-1-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]ethylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccccc2OC(C)C)nc2ccccc12)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C37H34Cl2N4O4/c1-23(2)47-34-12-7-5-10-29(34)33-22-30(28-9-4-6-11-32(28)41-33)37(45)43-42-24(3)25-14-17-27(18-15-25)40-36(44)13-8-20-46-35-19-16-26(38)21-31(35)39/h4-7,9-12,14-19,21-23H,8,13,20H2,1-3H3,(H,40,44)(H,43,45)/b42-24+
InChIKeyYMJSPEBHYWUHAU-HAPYPFFUSA-N
MW669.61 g/mol
LogP8.95
Rot. Bonds12

About N-[(E)-1-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]ethylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide

N-[(E)-1-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]ethylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide (PubChem CID 17087433) has the molecular formula C37H34Cl2N4O4 and a molecular weight of 669.61 g/mol. Its IUPAC name is N-[(E)-1-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]ethylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]ethylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide
PubChem CID17087433
Molecular FormulaC37H34Cl2N4O4
Molecular Weight669.61 g/mol
Exact Mass668.20
IUPAC NameN-[(E)-1-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]ethylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccccc2OC(C)C)nc2ccccc12)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C37H34Cl2N4O4/c1-23(2)47-34-12-7-5-10-29(34)33-22-30(28-9-4-6-11-32(28)41-33)37(45)43-42-24(3)25-14-17-27(18-15-25)40-36(44)13-8-20-46-35-19-16-26(38)21-31(35)39/h4-7,9-12,14-19,21-23H,8,13,20H2,1-3H3,(H,40,44)(H,43,45)/b42-24+
InChIKeyYMJSPEBHYWUHAU-HAPYPFFUSA-N
XLogP8.95
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.61
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 4521361
N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]benzamide
CID 17235361
N-[1-[4-(furan-2-carbonylamino)phenyl]ethylideneamino]-2-(2-methoxyphenyl)quinoline-4-carboxamide
CID 4073542
2,4-dichloro-N-[4-[N-[[2-(2,4-dichlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 3645170
4-(2,4-dichlorophenoxy)-N-[1-(4-hydroxyphenyl)ethylideneamino]butanamide
CID 4095587
N-[1-(4-chlorophenyl)ethylideneamino]-2-phenylquinoline-4-carboxamide
CID 3563023
4-(2,4-dichlorophenoxy)-N-(1-naphthalen-2-ylethylideneamino)butanamide
CID 4284364
N-[1-(4-chlorophenyl)ethylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 5006267
2-(4-chlorophenyl)-N-[1-[4-(furan-2-carbonylamino)phenyl]ethylideneamino]quinoline-4-carboxamide
CID 5198522
4-chloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 4110646
N-[(Z)-(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126037928
N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 6166144

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]ethylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[(E)-1-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]ethylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide (CID 17087433) is N-[(E)-1-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]ethylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-1-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]ethylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(E)-1-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]ethylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide is C/C(=N\NC(=O)c1cc(-c2ccccc2OC(C)C)nc2ccccc12)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[(E)-1-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]ethylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide?
The InChIKey is YMJSPEBHYWUHAU-HAPYPFFUSA-N. The full InChI is InChI=1S/C37H34Cl2N4O4/c1-23(2)47-34-12-7-5-10-29(34)33-22-30(28-9-4-6-11-32(28)41-33)37(45)43-42-24(3)25-14-17-27(18-15-25)40-36(44)13-8-20-46-35-19-16-26(38)21-31(35)39/h4-7,9-12,14-19,21-23H,8,13,20H2,1-3H3,(H,40,44)(H,43,45)/b42-24+.
What are the key properties of N-[(E)-1-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]ethylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide?
N-[(E)-1-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]ethylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide has a molecular weight of 669.61 g/mol, XLogP of 8.95, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]ethylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 17087433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).