ethyl 4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C21H20N2O5 — CID 6213661

IUPACethyl 4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N2O5/c1-4-26-21(25)19-13(3)23-12(2)18(19)20(24)15(11-22)9-14-5-6-16-17(10-14)28-8-7-27-16/h5-6,9-10,23H,4,7-8H2,1-3H3/b15-9+
InChIKeyNUARRCYSWHPTKP-OQLLNIDSSA-N
MW380.40 g/mol
LogP3.37
Rot. Bonds5

About ethyl 4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 6213661) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl 4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID6213661
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Nameethyl 4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N2O5/c1-4-26-21(25)19-13(3)23-12(2)18(19)20(24)15(11-22)9-14-5-6-16-17(10-14)28-8-7-27-16/h5-6,9-10,23H,4,7-8H2,1-3H3/b15-9+
InChIKeyNUARRCYSWHPTKP-OQLLNIDSSA-N
XLogP3.37
TPSA101.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
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-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 3902050
ethyl (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 6515924
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-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7927648
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-[2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4806301
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 20986608
ethyl 4-[(E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7481298
ethyl 4-[(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 6213663
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide
CID 4809597
3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide
CID 3584733

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 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) is ethyl 4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is NUARRCYSWHPTKP-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-4-26-21(25)19-13(3)23-12(2)18(19)20(24)15(11-22)9-14-5-6-16-17(10-14)28-8-7-27-16/h5-6,9-10,23H,4,7-8H2,1-3H3/b15-9+.
What are the key properties of ethyl 4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 6213661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).