ethyl 3-[3-cyano-N-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl]anilino]propanoate

C27H27N3O3 — CID 22241051

IUPACethyl 3-[3-cyano-N-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl]anilino]propanoate
SMILESCCOC(=O)CCN(CC#Cc1ccc(C(=O)N2CC=CC2)c(C)c1)c1cccc(C#N)c1
InChIInChI=1S/C27H27N3O3/c1-3-33-26(31)13-17-29(24-10-6-8-23(19-24)20-28)16-7-9-22-11-12-25(21(2)18-22)27(32)30-14-4-5-15-30/h4-6,8,10-12,18-19H,3,13-17H2,1-2H3
InChIKeyZHVQEROJLTVRKL-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.69
Rot. Bonds7

About ethyl 3-[3-cyano-N-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl]anilino]propanoate

ethyl 3-[3-cyano-N-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl]anilino]propanoate (PubChem CID 22241051) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is ethyl 3-[3-cyano-N-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl]anilino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-cyano-N-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl]anilino]propanoate
PubChem CID22241051
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Nameethyl 3-[3-cyano-N-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl]anilino]propanoate
SMILESCCOC(=O)CCN(CC#Cc1ccc(C(=O)N2CC=CC2)c(C)c1)c1cccc(C#N)c1
InChIInChI=1S/C27H27N3O3/c1-3-33-26(31)13-17-29(24-10-6-8-23(19-24)20-28)16-7-9-22-11-12-25(21(2)18-22)27(32)30-14-4-5-15-30/h4-6,8,10-12,18-19H,3,13-17H2,1-2H3
InChIKeyZHVQEROJLTVRKL-UHFFFAOYSA-N
XLogP3.69
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-cyano-N-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl]anilino]propanoate?
The IUPAC name of ethyl 3-[3-cyano-N-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl]anilino]propanoate (CID 22241051) is ethyl 3-[3-cyano-N-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl]anilino]propanoate.
What is the SMILES notation for ethyl 3-[3-cyano-N-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl]anilino]propanoate?
The canonical SMILES for ethyl 3-[3-cyano-N-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl]anilino]propanoate is CCOC(=O)CCN(CC#Cc1ccc(C(=O)N2CC=CC2)c(C)c1)c1cccc(C#N)c1.
What is the InChIKey of ethyl 3-[3-cyano-N-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl]anilino]propanoate?
The InChIKey is ZHVQEROJLTVRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-33-26(31)13-17-29(24-10-6-8-23(19-24)20-28)16-7-9-22-11-12-25(21(2)18-22)27(32)30-14-4-5-15-30/h4-6,8,10-12,18-19H,3,13-17H2,1-2H3.
What are the key properties of ethyl 3-[3-cyano-N-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl]anilino]propanoate?
ethyl 3-[3-cyano-N-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl]anilino]propanoate has a molecular weight of 441.53 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-cyano-N-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl]anilino]propanoate is sourced from PubChem (CID 22241051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).