ethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C20H20N2O4 — CID 7927648

IUPACethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)/C(C#N)=C/c1ccc(OC)cc1
InChIInChI=1S/C20H20N2O4/c1-5-26-20(24)18-13(3)22-12(2)17(18)19(23)15(11-21)10-14-6-8-16(25-4)9-7-14/h6-10,22H,5H2,1-4H3/b15-10+
InChIKeyOZBDDRGTIWXVSU-XNTDXEJSSA-N
MW352.39 g/mol
LogP3.61
Rot. Bonds6

About ethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7927648) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7927648
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Nameethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)/C(C#N)=C/c1ccc(OC)cc1
InChIInChI=1S/C20H20N2O4/c1-5-26-20(24)18-13(3)22-12(2)17(18)19(23)15(11-21)10-14-6-8-16(25-4)9-7-14/h6-10,22H,5H2,1-4H3/b15-10+
InChIKeyOZBDDRGTIWXVSU-XNTDXEJSSA-N
XLogP3.61
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
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 4-[2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4806301
ethyl 4-[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7927654
ethyl 4-[(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7481295
ethyl 4-[(E)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 6213031
ethyl 4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 6213661
ethyl 4-[(E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7481298
ethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9365671
ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate
CID 3903053
ethyl 4-[(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 6213663
(Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 47046373
(E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7971389
(Z)-2-cyano-3-(4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 5375025

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 7927648) is ethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)/C(C#N)=C/c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is OZBDDRGTIWXVSU-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-5-26-20(24)18-13(3)22-12(2)17(18)19(23)15(11-21)10-14-6-8-16(25-4)9-7-14/h6-10,22H,5H2,1-4H3/b15-10+.
What are the key properties of ethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7927648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).