ethyl (E)-3-[1-(4-cyano-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]-2-methylprop-2-enoate

C25H24N2O3 — CID 58305632

IUPACethyl (E)-3-[1-(4-cyano-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(-c2ccc(OC)cc2)n1-c1ccc(C#N)cc1C
InChIInChI=1S/C25H24N2O3/c1-5-30-25(28)18(3)15-21-9-13-24(20-7-10-22(29-4)11-8-20)27(21)23-12-6-19(16-26)14-17(23)2/h6-15H,5H2,1-4H3/b18-15+
InChIKeyBMUBEABAXJEILV-OBGWFSINSA-N
MW400.48 g/mol
LogP5.30
Rot. Bonds6

About ethyl (E)-3-[1-(4-cyano-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]-2-methylprop-2-enoate

ethyl (E)-3-[1-(4-cyano-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]-2-methylprop-2-enoate (PubChem CID 58305632) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl (E)-3-[1-(4-cyano-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-(4-cyano-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]-2-methylprop-2-enoate
PubChem CID58305632
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Nameethyl (E)-3-[1-(4-cyano-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(-c2ccc(OC)cc2)n1-c1ccc(C#N)cc1C
InChIInChI=1S/C25H24N2O3/c1-5-30-25(28)18(3)15-21-9-13-24(20-7-10-22(29-4)11-8-20)27(21)23-12-6-19(16-26)14-17(23)2/h6-15H,5H2,1-4H3/b18-15+
InChIKeyBMUBEABAXJEILV-OBGWFSINSA-N
XLogP5.30
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[1-(4-cyano-2-methylphenyl)-5-(2-methoxypyrimidin-5-yl)pyrrol-2-yl]propanoate
CID 70919981
3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 58305694
ethyl 3-[1-[4-(1H-imidazol-2-yl)-2-methylphenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
CID 67178681
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46174362
ethyl (E)-3-(2,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 10955965
ethyl (E)-3-[1-(4-cyano-2-methylphenyl)pyrrol-2-yl]prop-2-enoate
CID 58305595
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
2-[5-(4-methoxyphenyl)-1-[2-methyl-4-(methylcarbamoyl)phenyl]pyrrol-2-yl]propanoic acid
CID 66630818
ethyl 4-(5-cyano-2-methylphenyl)benzoate
CID 59822376
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
2-(4-methoxyphenyl)-1-methylindole-5-carbonitrile
CID 21432563
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-(4-cyano-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-(4-cyano-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]-2-methylprop-2-enoate (CID 58305632) is ethyl (E)-3-[1-(4-cyano-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-(4-cyano-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-(4-cyano-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1ccc(-c2ccc(OC)cc2)n1-c1ccc(C#N)cc1C.
What is the InChIKey of ethyl (E)-3-[1-(4-cyano-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]-2-methylprop-2-enoate?
The InChIKey is BMUBEABAXJEILV-OBGWFSINSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-5-30-25(28)18(3)15-21-9-13-24(20-7-10-22(29-4)11-8-20)27(21)23-12-6-19(16-26)14-17(23)2/h6-15H,5H2,1-4H3/b18-15+.
What are the key properties of ethyl (E)-3-[1-(4-cyano-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]-2-methylprop-2-enoate?
ethyl (E)-3-[1-(4-cyano-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]-2-methylprop-2-enoate has a molecular weight of 400.48 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-(4-cyano-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 58305632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).