ethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H21N3O4 — CID 9365671

IUPACethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=C(\C#N)C(=O)Nc2ccc(OC)cc2)c1C
InChIInChI=1S/C20H21N3O4/c1-5-27-20(25)18-12(2)17(22-13(18)3)10-14(11-21)19(24)23-15-6-8-16(26-4)9-7-15/h6-10,22H,5H2,1-4H3,(H,23,24)/b14-10+
InChIKeyNZCDCSCGBKXNKX-GXDHUFHOSA-N
MW367.41 g/mol
LogP3.36
Rot. Bonds6

About ethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 9365671) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is ethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID9365671
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Nameethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=C(\C#N)C(=O)Nc2ccc(OC)cc2)c1C
InChIInChI=1S/C20H21N3O4/c1-5-27-20(25)18-12(2)17(22-13(18)3)10-14(11-21)19(24)23-15-6-8-16(26-4)9-7-15/h6-10,22H,5H2,1-4H3,(H,23,24)/b14-10+
InChIKeyNZCDCSCGBKXNKX-GXDHUFHOSA-N
XLogP3.36
TPSA104.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
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'}

Analyze ethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9353311
ethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7927648
ethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108828383
2-O-ethyl 4-O-[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601285
(E)-2-cyano-N-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 738798
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 682401
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 99117795
(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19168661
methyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 9365665
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7972166
(E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide
CID 6022139
2-cyano-3-(2-hydroxynaphthalen-1-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1269810

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 9365671) is ethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C=C(\C#N)C(=O)Nc2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is NZCDCSCGBKXNKX-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-5-27-20(25)18-12(2)17(22-13(18)3)10-14(11-21)19(24)23-15-6-8-16(26-4)9-7-15/h6-10,22H,5H2,1-4H3,(H,23,24)/b14-10+.
What are the key properties of ethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9365671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).