ethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate

C18H22N2O4 — CID 20702930

IUPACethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H22N2O4/c1-6-23-16(21)14(12-19)11-13-7-9-15(10-8-13)20(5)17(22)24-18(2,3)4/h7-11H,6H2,1-5H3/b14-11-
InChIKeyLAJUMZFMVGSMNW-KAMYIIQDSA-N
MW330.38 g/mol
LogP3.53
Rot. Bonds4

About ethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate

ethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate (PubChem CID 20702930) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
PubChem CID20702930
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H22N2O4/c1-6-23-16(21)14(12-19)11-13-7-9-15(10-8-13)20(5)17(22)24-18(2,3)4/h7-11H,6H2,1-5H3/b14-11-
InChIKeyLAJUMZFMVGSMNW-KAMYIIQDSA-N
XLogP3.53
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
ethyl 2-cyano-3-[4-[4-[[4-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]phenyl]methyl]-N-methylanilino]phenyl]prop-2-enoate
CID 123805797
tert-butyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5376155
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
CID 149254408
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl 2-cyano-3-[4-[[4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-(hydroxymethyl)anilino]methyl]phenyl]methyl-(hydroxymethyl)amino]phenyl]prop-2-enoate
CID 123772182
ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 75864718
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
ethyl (Z)-2-cyano-3-[4-[(E)-2-cyano-5-hydroxy-3-oxopent-1-en-4-ynyl]phenyl]prop-2-enoate
CID 157179628
tert-butyl N-(4-formylphenyl)-N-methylcarbamate
CID 58592072
potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide
CID 135072604

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate (CID 20702930) is ethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C\c1ccc(N(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is LAJUMZFMVGSMNW-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-6-23-16(21)14(12-19)11-13-7-9-15(10-8-13)20(5)17(22)24-18(2,3)4/h7-11H,6H2,1-5H3/b14-11-.
What are the key properties of ethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate?
ethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 330.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 20702930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).