ethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate

C18H20ClNO2 — CID 92908934

IUPACethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate
SMILESCCOC(=O)/C(C#N)=C/C=C(/Cl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H20ClNO2/c1-5-22-17(21)14(12-20)8-11-16(19)13-6-9-15(10-7-13)18(2,3)4/h6-11H,5H2,1-4H3/b14-8+,16-11+
InChIKeyWYSOQYZTULQLTI-BDHXRYBTSA-N
MW317.82 g/mol
LogP4.58
Rot. Bonds4

About ethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate

ethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate (PubChem CID 92908934) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is ethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate
PubChem CID92908934
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Nameethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate
SMILESCCOC(=O)/C(C#N)=C/C=C(/Cl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H20ClNO2/c1-5-22-17(21)14(12-20)8-11-16(19)13-6-9-15(10-7-13)18(2,3)4/h6-11H,5H2,1-4H3/b14-8+,16-11+
InChIKeyWYSOQYZTULQLTI-BDHXRYBTSA-N
XLogP4.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate
CID 2780227
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-tert-butylbenzoate
CID 1184617
(2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid
CID 92858270
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate
CID 1193381
ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate
CID 35580175
[2,6-dicyano-7-ethoxy-3-(4-methoxyphenyl)-7-oxohepta-1,3,5-trienylidene]azanide
CID 4150944
ethyl 5-(4-chlorophenyl)-2-cyano-5-pyridin-2-ylsulfanylpenta-2,4-dienoate
CID 5080890
ethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate
CID 126419163
ethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate
CID 126419157
ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate
CID 5112594
[(Z)-4-(4-tert-butylphenyl)-1-ethoxy-1,4-dioxobut-2-en-2-yl]oxidanium
CID 163758619
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate (CID 92908934) is ethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate is CCOC(=O)/C(C#N)=C/C=C(/Cl)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate?
The InChIKey is WYSOQYZTULQLTI-BDHXRYBTSA-N. The full InChI is InChI=1S/C18H20ClNO2/c1-5-22-17(21)14(12-20)8-11-16(19)13-6-9-15(10-7-13)18(2,3)4/h6-11H,5H2,1-4H3/b14-8+,16-11+.
What are the key properties of ethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate?
ethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate has a molecular weight of 317.82 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate is sourced from PubChem (CID 92908934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).