(E)-2-cyano-N-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

C26H27N3O4 — CID 34867258

IUPAC(E)-2-cyano-N-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3cc(OC)ccc3OC)c2C)cc1
InChIInChI=1S/C26H27N3O4/c1-17-12-19(18(2)29(17)22-6-8-23(31-3)9-7-22)13-20(15-27)26(30)28-16-21-14-24(32-4)10-11-25(21)33-5/h6-14H,16H2,1-5H3,(H,28,30)/b20-13+
InChIKeyRKAVEAHHRJFJIH-DEDYPNTBSA-N
MW445.52 g/mol
LogP4.34
Rot. Bonds8

About (E)-2-cyano-N-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

(E)-2-cyano-N-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (PubChem CID 34867258) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (E)-2-cyano-N-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
PubChem CID34867258
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(E)-2-cyano-N-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3cc(OC)ccc3OC)c2C)cc1
InChIInChI=1S/C26H27N3O4/c1-17-12-19(18(2)29(17)22-6-8-23(31-3)9-7-22)13-20(15-27)26(30)28-16-21-14-24(32-4)10-11-25(21)33-5/h6-14H,16H2,1-5H3,(H,28,30)/b20-13+
InChIKeyRKAVEAHHRJFJIH-DEDYPNTBSA-N
XLogP4.34
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.34
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

(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-3-ylmethyl)prop-2-enamide
CID 55688631
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 46597811
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-oxo-3-(propylamino)propyl]prop-2-enamide
CID 99196253
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
(E)-N-(1,3-benzothiazol-2-ylmethyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55338777
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]prop-2-enamide
CID 37481173
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 52513905
(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
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[1-oxo-1-(propylamino)propan-2-yl]prop-2-enamide
CID 46540978
N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide
CID 55341721
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (CID 34867258) is (E)-2-cyano-N-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3cc(OC)ccc3OC)c2C)cc1.
What is the InChIKey of (E)-2-cyano-N-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The InChIKey is RKAVEAHHRJFJIH-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-17-12-19(18(2)29(17)22-6-8-23(31-3)9-7-22)13-20(15-27)26(30)28-16-21-14-24(32-4)10-11-25(21)33-5/h6-14H,16H2,1-5H3,(H,28,30)/b20-13+.
What are the key properties of (E)-2-cyano-N-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
(E)-2-cyano-N-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide has a molecular weight of 445.52 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 34867258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).