ethyl 3-(2,4-dichlorophenyl)-3-hydroxy-2-(pyrrolidin-1-ylcarbamoyl)prop-2-enoate

C16H18Cl2N2O4 — CID 70439991

IUPACethyl 3-(2,4-dichlorophenyl)-3-hydroxy-2-(pyrrolidin-1-ylcarbamoyl)prop-2-enoate
SMILESCCOC(=O)C(C(=O)NN1CCCC1)=C(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N2O4/c1-2-24-16(23)13(15(22)19-20-7-3-4-8-20)14(21)11-6-5-10(17)9-12(11)18/h5-6,9,21H,2-4,7-8H2,1H3,(H,19,22)
InChIKeyBQAPHLDERHDQTN-UHFFFAOYSA-N
MW373.24 g/mol
LogP2.95
Rot. Bonds5

About ethyl 3-(2,4-dichlorophenyl)-3-hydroxy-2-(pyrrolidin-1-ylcarbamoyl)prop-2-enoate

ethyl 3-(2,4-dichlorophenyl)-3-hydroxy-2-(pyrrolidin-1-ylcarbamoyl)prop-2-enoate (PubChem CID 70439991) has the molecular formula C16H18Cl2N2O4 and a molecular weight of 373.24 g/mol. Its IUPAC name is ethyl 3-(2,4-dichlorophenyl)-3-hydroxy-2-(pyrrolidin-1-ylcarbamoyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dichlorophenyl)-3-hydroxy-2-(pyrrolidin-1-ylcarbamoyl)prop-2-enoate
PubChem CID70439991
Molecular FormulaC16H18Cl2N2O4
Molecular Weight373.24 g/mol
Exact Mass372.06
IUPAC Nameethyl 3-(2,4-dichlorophenyl)-3-hydroxy-2-(pyrrolidin-1-ylcarbamoyl)prop-2-enoate
SMILESCCOC(=O)C(C(=O)NN1CCCC1)=C(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N2O4/c1-2-24-16(23)13(15(22)19-20-7-3-4-8-20)14(21)11-6-5-10(17)9-12(11)18/h5-6,9,21H,2-4,7-8H2,1H3,(H,19,22)
InChIKeyBQAPHLDERHDQTN-UHFFFAOYSA-N
XLogP2.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dichlorophenyl)-3-hydroxy-2-(pyrrolidin-1-ylcarbamoyl)prop-2-enoate?
The IUPAC name of ethyl 3-(2,4-dichlorophenyl)-3-hydroxy-2-(pyrrolidin-1-ylcarbamoyl)prop-2-enoate (CID 70439991) is ethyl 3-(2,4-dichlorophenyl)-3-hydroxy-2-(pyrrolidin-1-ylcarbamoyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2,4-dichlorophenyl)-3-hydroxy-2-(pyrrolidin-1-ylcarbamoyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2,4-dichlorophenyl)-3-hydroxy-2-(pyrrolidin-1-ylcarbamoyl)prop-2-enoate is CCOC(=O)C(C(=O)NN1CCCC1)=C(O)c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 3-(2,4-dichlorophenyl)-3-hydroxy-2-(pyrrolidin-1-ylcarbamoyl)prop-2-enoate?
The InChIKey is BQAPHLDERHDQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O4/c1-2-24-16(23)13(15(22)19-20-7-3-4-8-20)14(21)11-6-5-10(17)9-12(11)18/h5-6,9,21H,2-4,7-8H2,1H3,(H,19,22).
What are the key properties of ethyl 3-(2,4-dichlorophenyl)-3-hydroxy-2-(pyrrolidin-1-ylcarbamoyl)prop-2-enoate?
ethyl 3-(2,4-dichlorophenyl)-3-hydroxy-2-(pyrrolidin-1-ylcarbamoyl)prop-2-enoate has a molecular weight of 373.24 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dichlorophenyl)-3-hydroxy-2-(pyrrolidin-1-ylcarbamoyl)prop-2-enoate is sourced from PubChem (CID 70439991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).