[2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

C16H18Cl2N2O4 — CID 26749574

IUPAC[2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCCCCNC(=O)NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N2O4/c1-2-3-8-19-16(23)20-14(21)10-24-15(22)7-5-11-4-6-12(17)9-13(11)18/h4-7,9H,2-3,8,10H2,1H3,(H2,19,20,21,23)/b7-5+
InChIKeyJJQOVQYEGSCBEW-FNORWQNLSA-N
MW373.24 g/mol
LogP3.18
Rot. Bonds7

About [2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

[2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 26749574) has the molecular formula C16H18Cl2N2O4 and a molecular weight of 373.24 g/mol. Its IUPAC name is [2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID26749574
Molecular FormulaC16H18Cl2N2O4
Molecular Weight373.24 g/mol
Exact Mass372.06
IUPAC Name[2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCCCCNC(=O)NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N2O4/c1-2-3-8-19-16(23)20-14(21)10-24-15(22)7-5-11-4-6-12(17)9-13(11)18/h4-7,9H,2-3,8,10H2,1H3,(H2,19,20,21,23)/b7-5+
InChIKeyJJQOVQYEGSCBEW-FNORWQNLSA-N
XLogP3.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2515900
(2-benzamido-2-oxoethyl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867816
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2515883
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
[2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3493872
[2-(4-acetamidoanilino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867860
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2511839
[2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935200
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516314
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3878959
[2-(butylcarbamoylamino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8738375
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7873938

Frequently Asked Questions

What is the IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 26749574) is [2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is CCCCNC(=O)NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is JJQOVQYEGSCBEW-FNORWQNLSA-N. The full InChI is InChI=1S/C16H18Cl2N2O4/c1-2-3-8-19-16(23)20-14(21)10-24-15(22)7-5-11-4-6-12(17)9-13(11)18/h4-7,9H,2-3,8,10H2,1H3,(H2,19,20,21,23)/b7-5+.
What are the key properties of [2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
[2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 373.24 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 26749574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).