propan-2-yl 3-[5-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate

C22H18Cl2N2O4 — CID 126170880

IUPACpropan-2-yl 3-[5-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(-c2ccc(/C=N\NC(=O)c3ccc(Cl)cc3Cl)o2)c1
InChIInChI=1S/C22H18Cl2N2O4/c1-13(2)29-22(28)15-5-3-4-14(10-15)20-9-7-17(30-20)12-25-26-21(27)18-8-6-16(23)11-19(18)24/h3-13H,1-2H3,(H,26,27)/b25-12-
InChIKeyKWLKYRSMVBTFAN-ROTLSHHCSA-N
MW445.30 g/mol
LogP5.58
Rot. Bonds6

About propan-2-yl 3-[5-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate

propan-2-yl 3-[5-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 126170880) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is propan-2-yl 3-[5-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[5-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID126170880
Molecular FormulaC22H18Cl2N2O4
Molecular Weight445.30 g/mol
Exact Mass444.06
IUPAC Namepropan-2-yl 3-[5-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(-c2ccc(/C=N\NC(=O)c3ccc(Cl)cc3Cl)o2)c1
InChIInChI=1S/C22H18Cl2N2O4/c1-13(2)29-22(28)15-5-3-4-14(10-15)20-9-7-17(30-20)12-25-26-21(27)18-8-6-16(23)11-19(18)24/h3-13H,1-2H3,(H,26,27)/b25-12-
InChIKeyKWLKYRSMVBTFAN-ROTLSHHCSA-N
XLogP5.58
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.30
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Launch Full Analysis

Related Compounds

methyl 3-[5-[[[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3525795
propan-2-yl 3-[5-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126181380
propan-2-yl 3-[5-[(E)-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126159935
propan-2-yl 3-[5-[(Z)-[[(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126168529
methyl 3-[5-[(Z)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6006584
methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 17245292
propan-2-yl 2-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate
CID 5427186
methyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 98089013
N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 3461046
methyl 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6255875
ethyl 3-[5-[(Z)-[[(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylpentanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126159522
propan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate
CID 50885105

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[5-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of propan-2-yl 3-[5-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate (CID 126170880) is propan-2-yl 3-[5-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-[5-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for propan-2-yl 3-[5-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate is CC(C)OC(=O)c1cccc(-c2ccc(/C=N\NC(=O)c3ccc(Cl)cc3Cl)o2)c1.
What is the InChIKey of propan-2-yl 3-[5-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is KWLKYRSMVBTFAN-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c1-13(2)29-22(28)15-5-3-4-14(10-15)20-9-7-17(30-20)12-25-26-21(27)18-8-6-16(23)11-19(18)24/h3-13H,1-2H3,(H,26,27)/b25-12-.
What are the key properties of propan-2-yl 3-[5-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
propan-2-yl 3-[5-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 445.30 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[5-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126170880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).