methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate

C25H23N3O4 — CID 1351779

IUPACmethyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3ccc(OC)cc3)c2C)cc1
InChIInChI=1S/C25H23N3O4/c1-16-13-19(17(2)28(16)22-9-5-18(6-10-22)25(30)32-4)14-20(15-26)24(29)27-21-7-11-23(31-3)12-8-21/h5-14H,1-4H3,(H,27,29)/b20-14+
InChIKeyMSCFKMSLJXPPSJ-XSFVSMFZSA-N
MW429.48 g/mol
LogP4.44
Rot. Bonds6

About methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 1351779) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID1351779
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Namemethyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3ccc(OC)cc3)c2C)cc1
InChIInChI=1S/C25H23N3O4/c1-16-13-19(17(2)28(16)22-9-5-18(6-10-22)25(30)32-4)14-20(15-26)24(29)27-21-7-11-23(31-3)12-8-21/h5-14H,1-4H3,(H,27,29)/b20-14+
InChIKeyMSCFKMSLJXPPSJ-XSFVSMFZSA-N
XLogP4.44
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1352221
methyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351473
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126380096
(E)-2-cyano-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1274803
methyl 4-[3-[2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2875937
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
(E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6067937
(Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352233
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 52513905
2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 4318472
methyl 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351547

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 1351779) is methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3ccc(OC)cc3)c2C)cc1.
What is the InChIKey of methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is MSCFKMSLJXPPSJ-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-16-13-19(17(2)28(16)22-9-5-18(6-10-22)25(30)32-4)14-20(15-26)24(29)27-21-7-11-23(31-3)12-8-21/h5-14H,1-4H3,(H,27,29)/b20-14+.
What are the key properties of methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 429.48 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 1351779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).