ethyl 2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]-2-cyanopropanoate

C17H16ClNO4 — CID 67099495

IUPACethyl 2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]-2-cyanopropanoate
SMILESCCOC(=O)C#Cc1cc(Cl)ccc1C(C)(C#N)C(=O)OCC
InChIInChI=1S/C17H16ClNO4/c1-4-22-15(20)9-6-12-10-13(18)7-8-14(12)17(3,11-19)16(21)23-5-2/h7-8,10H,4-5H2,1-3H3
InChIKeyKMXIRUPCIGVVND-UHFFFAOYSA-N
MW333.77 g/mol
LogP2.60
Rot. Bonds4

About ethyl 2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]-2-cyanopropanoate

ethyl 2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]-2-cyanopropanoate (PubChem CID 67099495) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is ethyl 2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]-2-cyanopropanoate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]-2-cyanopropanoate
PubChem CID67099495
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Nameethyl 2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]-2-cyanopropanoate
SMILESCCOC(=O)C#Cc1cc(Cl)ccc1C(C)(C#N)C(=O)OCC
InChIInChI=1S/C17H16ClNO4/c1-4-22-15(20)9-6-12-10-13(18)7-8-14(12)17(3,11-19)16(21)23-5-2/h7-8,10H,4-5H2,1-3H3
InChIKeyKMXIRUPCIGVVND-UHFFFAOYSA-N
XLogP2.60
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate
CID 67099338
3-[5-chloro-2-(2-cyano-1-ethoxy-1-oxopropan-2-yl)-3-ethylphenyl]prop-2-ynoic acid
CID 68850750
ethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate
CID 104572337
ethyl 3-(4-hydroxy-2-methylphenyl)prop-2-ynoate
CID 165451931
ethyl 2-[1-(4-chlorophenyl)isoquinolin-5-yl]-2-cyanopropanoate
CID 20533893
ethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate
CID 15937351
ethyl 2-cyano-2-pyridin-4-ylpropanoate
CID 12758197
ethyl 2-(2,4-dichlorophenyl)-2,2-difluoroacetate
CID 118647040
ethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate
CID 116739939
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
methyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate
CID 103920576
ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate
CID 53434762

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]-2-cyanopropanoate?
The IUPAC name of ethyl 2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]-2-cyanopropanoate (CID 67099495) is ethyl 2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]-2-cyanopropanoate.
What is the SMILES notation for ethyl 2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]-2-cyanopropanoate?
The canonical SMILES for ethyl 2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]-2-cyanopropanoate is CCOC(=O)C#Cc1cc(Cl)ccc1C(C)(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]-2-cyanopropanoate?
The InChIKey is KMXIRUPCIGVVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-4-22-15(20)9-6-12-10-13(18)7-8-14(12)17(3,11-19)16(21)23-5-2/h7-8,10H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]-2-cyanopropanoate?
ethyl 2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]-2-cyanopropanoate has a molecular weight of 333.77 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]-2-cyanopropanoate is sourced from PubChem (CID 67099495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).