N-[3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C25H22ClN3O4 — CID 3093122

IUPACN-[3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C25H22ClN3O4/c1-32-22-12-11-17(15-23(22)33-2)14-21(28-24(30)19-8-4-3-5-9-19)25(31)29-27-16-18-7-6-10-20(26)13-18/h3-16H,1-2H3,(H,28,30)(H,29,31)
InChIKeyYJRTYZBHWZKOFA-UHFFFAOYSA-N
MW463.92 g/mol
LogP4.28
Rot. Bonds8

About N-[3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3093122) has the molecular formula C25H22ClN3O4 and a molecular weight of 463.92 g/mol. Its IUPAC name is N-[3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID3093122
Molecular FormulaC25H22ClN3O4
Molecular Weight463.92 g/mol
Exact Mass463.13
IUPAC NameN-[3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C25H22ClN3O4/c1-32-22-12-11-17(15-23(22)33-2)14-21(28-24(30)19-8-4-3-5-9-19)25(31)29-27-16-18-7-6-10-20(26)13-18/h3-16H,1-2H3,(H,28,30)(H,29,31)
InChIKeyYJRTYZBHWZKOFA-UHFFFAOYSA-N
XLogP4.28
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-naphthalen-2-yl-3-oxoprop-1-en-2-yl]benzamide
CID 146048392
N-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 129440735
N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 135822111
N-[(3-chlorophenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 2693736
N-[(Z)-3-[(2E)-2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135852257
N-[3-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2856218
N-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3349526
[4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 6295805
N-[(E)-3-[(2Z)-2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 92847413
N-[1-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3841922
[4-[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 2272792
N-[(E)-3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 137195479

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 3093122) is N-[3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2cccc(Cl)c2)cc1OC.
What is the InChIKey of N-[3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is YJRTYZBHWZKOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4/c1-32-22-12-11-17(15-23(22)33-2)14-21(28-24(30)19-8-4-3-5-9-19)25(31)29-27-16-18-7-6-10-20(26)13-18/h3-16H,1-2H3,(H,28,30)(H,29,31).
What are the key properties of N-[3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 463.92 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3093122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).