[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate

C21H17Cl2NO5 — CID 1193379

IUPAC[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OCC)c1
InChIInChI=1S/C21H17Cl2NO5/c1-3-27-19-10-13(9-14(12-24)20(25)28-4-2)5-8-18(19)29-21(26)16-7-6-15(22)11-17(16)23/h5-11H,3-4H2,1-2H3/b14-9+
InChIKeyNLNFLIHGRHSJDF-NTEUORMPSA-N
MW434.28 g/mol
LogP5.08
Rot. Bonds7

About [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate

[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate (PubChem CID 1193379) has the molecular formula C21H17Cl2NO5 and a molecular weight of 434.28 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
PubChem CID1193379
Molecular FormulaC21H17Cl2NO5
Molecular Weight434.28 g/mol
Exact Mass433.05
IUPAC Name[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OCC)c1
InChIInChI=1S/C21H17Cl2NO5/c1-3-27-19-10-13(9-14(12-24)20(25)28-4-2)5-8-18(19)29-21(26)16-7-6-15(22)11-17(16)23/h5-11H,3-4H2,1-2H3/b14-9+
InChIKeyNLNFLIHGRHSJDF-NTEUORMPSA-N
XLogP5.08
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.28
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-ethoxybenzoate
CID 19176436
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-2-nitrobenzoate
CID 19172331
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,4-dimethoxybenzoate
CID 2792257
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,5-dimethoxybenzoate
CID 4578053
ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate
CID 3467794
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19176460
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate
CID 1193381
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate
CID 1193401
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-oxochromene-3-carboxylate
CID 1193414
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 1193371
[4-[(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4156019

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate (CID 1193379) is [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate is CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OCC)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate?
The InChIKey is NLNFLIHGRHSJDF-NTEUORMPSA-N. The full InChI is InChI=1S/C21H17Cl2NO5/c1-3-27-19-10-13(9-14(12-24)20(25)28-4-2)5-8-18(19)29-21(26)16-7-6-15(22)11-17(16)23/h5-11H,3-4H2,1-2H3/b14-9+.
What are the key properties of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate?
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate has a molecular weight of 434.28 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 1193379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).