5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide

C17H14Cl3N3O3 — CID 3634372

IUPAC5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
SMILESCC(CC(=O)Nc1cc(Cl)ccc1Cl)=NNC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C17H14Cl3N3O3/c1-9(6-16(25)21-14-8-11(19)2-4-13(14)20)22-23-17(26)12-7-10(18)3-5-15(12)24/h2-5,7-8,24H,6H2,1H3,(H,21,25)(H,23,26)
InChIKeyJLJMNKFDRQBSRY-UHFFFAOYSA-N
MW414.68 g/mol
LogP4.49
Rot. Bonds5

About 5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide

5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide (PubChem CID 3634372) has the molecular formula C17H14Cl3N3O3 and a molecular weight of 414.68 g/mol. Its IUPAC name is 5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
PubChem CID3634372
Molecular FormulaC17H14Cl3N3O3
Molecular Weight414.68 g/mol
Exact Mass413.01
IUPAC Name5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
SMILESCC(CC(=O)Nc1cc(Cl)ccc1Cl)=NNC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C17H14Cl3N3O3/c1-9(6-16(25)21-14-8-11(19)2-4-13(14)20)22-23-17(26)12-7-10(18)3-5-15(12)24/h2-5,7-8,24H,6H2,1H3,(H,21,25)(H,23,26)
InChIKeyJLJMNKFDRQBSRY-UHFFFAOYSA-N
XLogP4.49
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.68
LogP ≤ 54.49
H-Bond Donors ≤ 53
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

5-chloro-N-[[4-(4-ethoxyanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
CID 3129907
N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 17385865
N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3996338
(3Z)-N-(2,5-dichlorophenyl)-3-[[2-(4-methoxyphenyl)acetyl]hydrazinylidene]butanamide
CID 6016537
5-chloro-2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
CID 3105445
3-amino-N-[(E)-[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-5-nitrobenzamide
CID 46501887
2,4-dichloro-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3436532
4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 43834230
5-chloro-2-hydroxy-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide
CID 9297750
N-[(4-anilino-4-oxobutan-2-ylidene)amino]-2-hydroxybenzamide
CID 4287242
N-(2,5-dichlorophenyl)-2-methylsulfanylacetamide
CID 47097975
5-chloro-N-[1-(4-fluorophenyl)ethylideneamino]-2-hydroxybenzamide
CID 3386192

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide?
The IUPAC name of 5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide (CID 3634372) is 5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide.
What is the SMILES notation for 5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide?
The canonical SMILES for 5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide is CC(CC(=O)Nc1cc(Cl)ccc1Cl)=NNC(=O)c1cc(Cl)ccc1O.
What is the InChIKey of 5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide?
The InChIKey is JLJMNKFDRQBSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3N3O3/c1-9(6-16(25)21-14-8-11(19)2-4-13(14)20)22-23-17(26)12-7-10(18)3-5-15(12)24/h2-5,7-8,24H,6H2,1H3,(H,21,25)(H,23,26).
What are the key properties of 5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide?
5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide has a molecular weight of 414.68 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide is sourced from PubChem (CID 3634372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).