N'-[(Z)-[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide

C26H22Cl2N4O5 — CID 126178446

IUPACN'-[(Z)-[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
SMILESC=CCOc1ccc(NC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3cccc(Cl)c3Cl)c2)cc1
InChIInChI=1S/C26H22Cl2N4O5/c1-2-13-36-19-11-9-18(10-12-19)30-25(34)26(35)32-29-15-17-5-3-6-20(14-17)37-16-23(33)31-22-8-4-7-21(27)24(22)28/h2-12,14-15H,1,13,16H2,(H,30,34)(H,31,33)(H,32,35)/b29-15-
InChIKeyIYIBXIZVULQBTP-FDVSRXAVSA-N
MW541.39 g/mol
LogP4.66
Rot. Bonds10

About N'-[(Z)-[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide

N'-[(Z)-[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide (PubChem CID 126178446) has the molecular formula C26H22Cl2N4O5 and a molecular weight of 541.39 g/mol. Its IUPAC name is N'-[(Z)-[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
PubChem CID126178446
Molecular FormulaC26H22Cl2N4O5
Molecular Weight541.39 g/mol
Exact Mass540.10
IUPAC NameN'-[(Z)-[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
SMILESC=CCOc1ccc(NC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3cccc(Cl)c3Cl)c2)cc1
InChIInChI=1S/C26H22Cl2N4O5/c1-2-13-36-19-11-9-18(10-12-19)30-25(34)26(35)32-29-15-17-5-3-6-20(14-17)37-16-23(33)31-22-8-4-7-21(27)24(22)28/h2-12,14-15H,1,13,16H2,(H,30,34)(H,31,33)(H,32,35)/b29-15-
InChIKeyIYIBXIZVULQBTP-FDVSRXAVSA-N
XLogP4.66
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.39
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126166506
N-(2,3-dichlorophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 8989336
N'-[(Z)-[5-chloro-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126179631
N-(4-chlorophenyl)-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 6002264
N-(4-chlorophenyl)-N'-[(3-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 4068824
N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126177044
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126278499
N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 8932304
N'-[(Z)-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126263814
N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)oxamide
CID 126171597
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126161944
N-(4-bromophenyl)-N'-[(3-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 4600648

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?
The IUPAC name of N'-[(Z)-[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide (CID 126178446) is N'-[(Z)-[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide is C=CCOc1ccc(NC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3cccc(Cl)c3Cl)c2)cc1.
What is the InChIKey of N'-[(Z)-[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?
The InChIKey is IYIBXIZVULQBTP-FDVSRXAVSA-N. The full InChI is InChI=1S/C26H22Cl2N4O5/c1-2-13-36-19-11-9-18(10-12-19)30-25(34)26(35)32-29-15-17-5-3-6-20(14-17)37-16-23(33)31-22-8-4-7-21(27)24(22)28/h2-12,14-15H,1,13,16H2,(H,30,34)(H,31,33)(H,32,35)/b29-15-.
What are the key properties of N'-[(Z)-[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?
N'-[(Z)-[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide has a molecular weight of 541.39 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide is sourced from PubChem (CID 126178446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).