[1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate

C25H31N3O4 — CID 42975832

IUPAC[1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
SMILESCOc1cccc(NC(=O)C(C)OC(=O)/C(C#N)=C/c2cc(C)n(CCC(C)C)c2C)c1
InChIInChI=1S/C25H31N3O4/c1-16(2)10-11-28-17(3)12-20(18(28)4)13-21(15-26)25(30)32-19(5)24(29)27-22-8-7-9-23(14-22)31-6/h7-9,12-14,16,19H,10-11H2,1-6H3,(H,27,29)/b21-13+
InChIKeyGWIMYGNRFJOQHK-FYJGNVAPSA-N
MW437.54 g/mol
LogP4.64
Rot. Bonds9

About [1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate

[1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate (PubChem CID 42975832) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is [1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
PubChem CID42975832
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name[1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
SMILESCOc1cccc(NC(=O)C(C)OC(=O)/C(C#N)=C/c2cc(C)n(CCC(C)C)c2C)c1
InChIInChI=1S/C25H31N3O4/c1-16(2)10-11-28-17(3)12-20(18(28)4)13-21(15-26)25(30)32-19(5)24(29)27-22-8-7-9-23(14-22)31-6/h7-9,12-14,16,19H,10-11H2,1-6H3,(H,27,29)/b21-13+
InChIKeyGWIMYGNRFJOQHK-FYJGNVAPSA-N
XLogP4.64
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.64
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'}

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Related Compounds

[1-(benzylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 18227037
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 42978827
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819139
[1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18224609
[2-(3-methoxyanilino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2571046
[2-(2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898263
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 18224787
[2-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898258
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 46623117
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538775
2-(4-ethoxyphenoxy)ethyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898179
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 43022286

Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of [1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate (CID 42975832) is [1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate is COc1cccc(NC(=O)C(C)OC(=O)/C(C#N)=C/c2cc(C)n(CCC(C)C)c2C)c1.
What is the InChIKey of [1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is GWIMYGNRFJOQHK-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-16(2)10-11-28-17(3)12-20(18(28)4)13-21(15-26)25(30)32-19(5)24(29)27-22-8-7-9-23(14-22)31-6/h7-9,12-14,16,19H,10-11H2,1-6H3,(H,27,29)/b21-13+.
What are the key properties of [1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
[1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 437.54 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 42975832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).