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

C20H20N2O5 — CID 7481295

IUPACethyl 4-[(E)-2-cyano-3-(3-hydroxy-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)c(O)c1
InChIInChI=1S/C20H20N2O5/c1-5-27-20(25)18-12(3)22-11(2)17(18)19(24)14(10-21)8-13-6-7-16(26-4)15(23)9-13/h6-9,22-23H,5H2,1-4H3/b14-8+
InChIKeyUXEXOAXTAWQRIN-RIYZIHGNSA-N
MW368.39 g/mol
LogP3.31
Rot. Bonds6

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

ethyl 4-[(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7481295) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is ethyl 4-[(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7481295
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Nameethyl 4-[(E)-2-cyano-3-(3-hydroxy-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)c(O)c1
InChIInChI=1S/C20H20N2O5/c1-5-27-20(25)18-12(3)22-11(2)17(18)19(24)14(10-21)8-13-6-7-16(26-4)15(23)9-13/h6-9,22-23H,5H2,1-4H3/b14-8+
InChIKeyUXEXOAXTAWQRIN-RIYZIHGNSA-N
XLogP3.31
TPSA112.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7927648
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-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 6213661
ethyl 4-[2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4806301
3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 4538642
2-methoxyethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 6211834
ethyl 4-[(E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7481298
prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 7972729
ethyl 4-[(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 6213663
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde
CID 163364809
(E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 9335552

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 7481295) is ethyl 4-[(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(E)-2-cyano-3-(3-hydroxy-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)c(O)c1.
What is the InChIKey of ethyl 4-[(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is UXEXOAXTAWQRIN-RIYZIHGNSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-5-27-20(25)18-12(3)22-11(2)17(18)19(24)14(10-21)8-13-6-7-16(26-4)15(23)9-13/h6-9,22-23H,5H2,1-4H3/b14-8+.
What are the key properties of ethyl 4-[(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7481295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).