[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C20H18Cl2N2O6 — CID 55321283

IUPAC[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCOc1ccc(C(=O)NNC(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C20H18Cl2N2O6/c1-28-16-7-5-13(10-17(16)29-2)20(27)24-23-18(25)11-30-19(26)8-4-12-3-6-14(21)15(22)9-12/h3-10H,11H2,1-2H3,(H,23,25)(H,24,27)/b8-4+
InChIKeyLLKQHXALSFAGBH-XBXARRHUSA-N
MW453.28 g/mol
LogP3.03
Rot. Bonds7

About [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 55321283) has the molecular formula C20H18Cl2N2O6 and a molecular weight of 453.28 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID55321283
Molecular FormulaC20H18Cl2N2O6
Molecular Weight453.28 g/mol
Exact Mass452.05
IUPAC Name[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCOc1ccc(C(=O)NNC(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C20H18Cl2N2O6/c1-28-16-7-5-13(10-17(16)29-2)20(27)24-23-18(25)11-30-19(26)8-4-12-3-6-14(21)15(22)9-12/h3-10H,11H2,1-2H3,(H,23,25)(H,24,27)/b8-4+
InChIKeyLLKQHXALSFAGBH-XBXARRHUSA-N
XLogP3.03
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653890
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dichlorobenzoate
CID 55313953
[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42983001
[2-(4-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823284
[2-(tert-butylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4253558
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 7973385
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528196
(3,4,5-trimethoxyphenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 9095561
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191670
N'-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dimethoxybenzohydrazide
CID 1107945
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 41121049

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 55321283) is [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is COc1ccc(C(=O)NNC(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is LLKQHXALSFAGBH-XBXARRHUSA-N. The full InChI is InChI=1S/C20H18Cl2N2O6/c1-28-16-7-5-13(10-17(16)29-2)20(27)24-23-18(25)11-30-19(26)8-4-12-3-6-14(21)15(22)9-12/h3-10H,11H2,1-2H3,(H,23,25)(H,24,27)/b8-4+.
What are the key properties of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 453.28 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 55321283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).