propan-2-yl 2,5-dichloro-3-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate

C16H16Cl2N2O4 — CID 54253675

IUPACpropan-2-yl 2,5-dichloro-3-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate
SMILESCCOC(=O)C(C#N)/C=N/c1cc(Cl)cc(C(=O)OC(C)C)c1Cl
InChIInChI=1S/C16H16Cl2N2O4/c1-4-23-15(21)10(7-19)8-20-13-6-11(17)5-12(14(13)18)16(22)24-9(2)3/h5-6,8-10H,4H2,1-3H3/b20-8+
InChIKeyQYNKQNIVJSAVOY-DNTJNYDQSA-N
MW371.22 g/mol
LogP3.96
Rot. Bonds6

About propan-2-yl 2,5-dichloro-3-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate

propan-2-yl 2,5-dichloro-3-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate (PubChem CID 54253675) has the molecular formula C16H16Cl2N2O4 and a molecular weight of 371.22 g/mol. Its IUPAC name is propan-2-yl 2,5-dichloro-3-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2,5-dichloro-3-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate
PubChem CID54253675
Molecular FormulaC16H16Cl2N2O4
Molecular Weight371.22 g/mol
Exact Mass370.05
IUPAC Namepropan-2-yl 2,5-dichloro-3-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate
SMILESCCOC(=O)C(C#N)/C=N/c1cc(Cl)cc(C(=O)OC(C)C)c1Cl
InChIInChI=1S/C16H16Cl2N2O4/c1-4-23-15(21)10(7-19)8-20-13-6-11(17)5-12(14(13)18)16(22)24-9(2)3/h5-6,8-10H,4H2,1-3H3/b20-8+
InChIKeyQYNKQNIVJSAVOY-DNTJNYDQSA-N
XLogP3.96
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate
CID 54057218
propan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate
CID 173452048
ethyl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate
CID 54421409
propan-2-yl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate
CID 54419594
methyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate
CID 54451890
ethyl 2-cyano-3-(2-methoxyphenyl)iminopropanoate
CID 91899555
2,6-dichloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoic acid
CID 54037457
ethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate
CID 91158228
ethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate
CID 54465384
ethyl N-[3-(4-chloro-2,6-dimethylphenyl)imino-2-cyanopropanoyl]carbamate
CID 54079986
ethyl 5-chloro-2-cyano-3-fluorobenzoate
CID 134650913
methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate
CID 91733961

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,5-dichloro-3-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate?
The IUPAC name of propan-2-yl 2,5-dichloro-3-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate (CID 54253675) is propan-2-yl 2,5-dichloro-3-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate.
What is the SMILES notation for propan-2-yl 2,5-dichloro-3-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate?
The canonical SMILES for propan-2-yl 2,5-dichloro-3-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate is CCOC(=O)C(C#N)/C=N/c1cc(Cl)cc(C(=O)OC(C)C)c1Cl.
What is the InChIKey of propan-2-yl 2,5-dichloro-3-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate?
The InChIKey is QYNKQNIVJSAVOY-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H16Cl2N2O4/c1-4-23-15(21)10(7-19)8-20-13-6-11(17)5-12(14(13)18)16(22)24-9(2)3/h5-6,8-10H,4H2,1-3H3/b20-8+.
What are the key properties of propan-2-yl 2,5-dichloro-3-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate?
propan-2-yl 2,5-dichloro-3-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate has a molecular weight of 371.22 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,5-dichloro-3-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate is sourced from PubChem (CID 54253675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).