ethyl 3-[benzoyl(benzyl)carbamoyl]-2,4-dimethylpent-3-enoate

C24H27NO4 — CID 24788110

IUPACethyl 3-[benzoyl(benzyl)carbamoyl]-2,4-dimethylpent-3-enoate
SMILESCCOC(=O)C(C)C(C(=O)N(Cc1ccccc1)C(=O)c1ccccc1)=C(C)C
InChIInChI=1S/C24H27NO4/c1-5-29-24(28)18(4)21(17(2)3)23(27)25(16-19-12-8-6-9-13-19)22(26)20-14-10-7-11-15-20/h6-15,18H,5,16H2,1-4H3
InChIKeyCJKIUTHZUPZOFL-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.39
Rot. Bonds7

About ethyl 3-[benzoyl(benzyl)carbamoyl]-2,4-dimethylpent-3-enoate

ethyl 3-[benzoyl(benzyl)carbamoyl]-2,4-dimethylpent-3-enoate (PubChem CID 24788110) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is ethyl 3-[benzoyl(benzyl)carbamoyl]-2,4-dimethylpent-3-enoate.

Molecular Properties

Compound Nameethyl 3-[benzoyl(benzyl)carbamoyl]-2,4-dimethylpent-3-enoate
PubChem CID24788110
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Nameethyl 3-[benzoyl(benzyl)carbamoyl]-2,4-dimethylpent-3-enoate
SMILESCCOC(=O)C(C)C(C(=O)N(Cc1ccccc1)C(=O)c1ccccc1)=C(C)C
InChIInChI=1S/C24H27NO4/c1-5-29-24(28)18(4)21(17(2)3)23(27)25(16-19-12-8-6-9-13-19)22(26)20-14-10-7-11-15-20/h6-15,18H,5,16H2,1-4H3
InChIKeyCJKIUTHZUPZOFL-UHFFFAOYSA-N
XLogP4.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzoyl(benzyl)carbamoyl]-2,4-dimethylpent-3-enoate?
The IUPAC name of ethyl 3-[benzoyl(benzyl)carbamoyl]-2,4-dimethylpent-3-enoate (CID 24788110) is ethyl 3-[benzoyl(benzyl)carbamoyl]-2,4-dimethylpent-3-enoate.
What is the SMILES notation for ethyl 3-[benzoyl(benzyl)carbamoyl]-2,4-dimethylpent-3-enoate?
The canonical SMILES for ethyl 3-[benzoyl(benzyl)carbamoyl]-2,4-dimethylpent-3-enoate is CCOC(=O)C(C)C(C(=O)N(Cc1ccccc1)C(=O)c1ccccc1)=C(C)C.
What is the InChIKey of ethyl 3-[benzoyl(benzyl)carbamoyl]-2,4-dimethylpent-3-enoate?
The InChIKey is CJKIUTHZUPZOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-5-29-24(28)18(4)21(17(2)3)23(27)25(16-19-12-8-6-9-13-19)22(26)20-14-10-7-11-15-20/h6-15,18H,5,16H2,1-4H3.
What are the key properties of ethyl 3-[benzoyl(benzyl)carbamoyl]-2,4-dimethylpent-3-enoate?
ethyl 3-[benzoyl(benzyl)carbamoyl]-2,4-dimethylpent-3-enoate has a molecular weight of 393.48 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzoyl(benzyl)carbamoyl]-2,4-dimethylpent-3-enoate is sourced from PubChem (CID 24788110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).