N-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide

C20H16ClN3O3 — CID 54707022

IUPACN-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1c(=O)c(C(=O)N/N=C/c2cccc(Cl)c2)c(O)c2ccccc21
InChIInChI=1S/C20H16ClN3O3/c1-2-10-24-16-9-4-3-8-15(16)18(25)17(20(24)27)19(26)23-22-12-13-6-5-7-14(21)11-13/h2-9,11-12,25H,1,10H2,(H,23,26)/b22-12+
InChIKeyXEDXPRKWFMBLJR-WSDLNYQXSA-N
MW381.82 g/mol
LogP3.31
Rot. Bonds5

About N-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide

N-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide (PubChem CID 54707022) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is N-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
PubChem CID54707022
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC NameN-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1c(=O)c(C(=O)N/N=C/c2cccc(Cl)c2)c(O)c2ccccc21
InChIInChI=1S/C20H16ClN3O3/c1-2-10-24-16-9-4-3-8-15(16)18(25)17(20(24)27)19(26)23-22-12-13-6-5-7-14(21)11-13/h2-9,11-12,25H,1,10H2,(H,23,26)/b22-12+
InChIKeyXEDXPRKWFMBLJR-WSDLNYQXSA-N
XLogP3.31
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(3-chlorophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide
CID 54677792
4-hydroxy-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 135632207
N-[(3-fluorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-propylquinoline-3-carboxamide
CID 54681792
N-[(E)-(3-fluorophenyl)methylideneamino]-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide
CID 54679553
N-(2-chloroethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 54684051
N-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 54680049
N-(3-bromophenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 54682095
4-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-1-propylquinoline-3-carboxamide
CID 136825000
N-[(Z)-(3-chlorophenyl)methylideneamino]-2-methylnaphthalene-1-carboxamide
CID 110524954
N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 54719467
4-hydroxy-2-oxo-N-(1-phenylethyl)-1-prop-2-enylquinoline-3-carboxamide
CID 54676603
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxamide
CID 54697988

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The IUPAC name of N-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide (CID 54707022) is N-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide.
What is the SMILES notation for N-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The canonical SMILES for N-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide is C=CCn1c(=O)c(C(=O)N/N=C/c2cccc(Cl)c2)c(O)c2ccccc21.
What is the InChIKey of N-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The InChIKey is XEDXPRKWFMBLJR-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-2-10-24-16-9-4-3-8-15(16)18(25)17(20(24)27)19(26)23-22-12-13-6-5-7-14(21)11-13/h2-9,11-12,25H,1,10H2,(H,23,26)/b22-12+.
What are the key properties of N-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
N-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide has a molecular weight of 381.82 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide is sourced from PubChem (CID 54707022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).