ethyl 3-[cyclopropyl-(2,4-dichloro-5-fluorobenzoyl)amino]prop-2-enoate

C15H14Cl2FNO3 — CID 175284304

IUPACethyl 3-[cyclopropyl-(2,4-dichloro-5-fluorobenzoyl)amino]prop-2-enoate
SMILESCCOC(=O)C=CN(C(=O)c1cc(F)c(Cl)cc1Cl)C1CC1
InChIInChI=1S/C15H14Cl2FNO3/c1-2-22-14(20)5-6-19(9-3-4-9)15(21)10-7-13(18)12(17)8-11(10)16/h5-9H,2-4H2,1H3
InChIKeyAXMOAURCPRJJSP-UHFFFAOYSA-N
MW346.19 g/mol
LogP3.81
Rot. Bonds5

About ethyl 3-[cyclopropyl-(2,4-dichloro-5-fluorobenzoyl)amino]prop-2-enoate

ethyl 3-[cyclopropyl-(2,4-dichloro-5-fluorobenzoyl)amino]prop-2-enoate (PubChem CID 175284304) has the molecular formula C15H14Cl2FNO3 and a molecular weight of 346.19 g/mol. Its IUPAC name is ethyl 3-[cyclopropyl-(2,4-dichloro-5-fluorobenzoyl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[cyclopropyl-(2,4-dichloro-5-fluorobenzoyl)amino]prop-2-enoate
PubChem CID175284304
Molecular FormulaC15H14Cl2FNO3
Molecular Weight346.19 g/mol
Exact Mass345.03
IUPAC Nameethyl 3-[cyclopropyl-(2,4-dichloro-5-fluorobenzoyl)amino]prop-2-enoate
SMILESCCOC(=O)C=CN(C(=O)c1cc(F)c(Cl)cc1Cl)C1CC1
InChIInChI=1S/C15H14Cl2FNO3/c1-2-22-14(20)5-6-19(9-3-4-9)15(21)10-7-13(18)12(17)8-11(10)16/h5-9H,2-4H2,1H3
InChIKeyAXMOAURCPRJJSP-UHFFFAOYSA-N
XLogP3.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[cyclopropyl-(2,4-dichloro-5-fluorobenzoyl)amino]prop-2-enoate?
The IUPAC name of ethyl 3-[cyclopropyl-(2,4-dichloro-5-fluorobenzoyl)amino]prop-2-enoate (CID 175284304) is ethyl 3-[cyclopropyl-(2,4-dichloro-5-fluorobenzoyl)amino]prop-2-enoate.
What is the SMILES notation for ethyl 3-[cyclopropyl-(2,4-dichloro-5-fluorobenzoyl)amino]prop-2-enoate?
The canonical SMILES for ethyl 3-[cyclopropyl-(2,4-dichloro-5-fluorobenzoyl)amino]prop-2-enoate is CCOC(=O)C=CN(C(=O)c1cc(F)c(Cl)cc1Cl)C1CC1.
What is the InChIKey of ethyl 3-[cyclopropyl-(2,4-dichloro-5-fluorobenzoyl)amino]prop-2-enoate?
The InChIKey is AXMOAURCPRJJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2FNO3/c1-2-22-14(20)5-6-19(9-3-4-9)15(21)10-7-13(18)12(17)8-11(10)16/h5-9H,2-4H2,1H3.
What are the key properties of ethyl 3-[cyclopropyl-(2,4-dichloro-5-fluorobenzoyl)amino]prop-2-enoate?
ethyl 3-[cyclopropyl-(2,4-dichloro-5-fluorobenzoyl)amino]prop-2-enoate has a molecular weight of 346.19 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[cyclopropyl-(2,4-dichloro-5-fluorobenzoyl)amino]prop-2-enoate is sourced from PubChem (CID 175284304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).