propan-2-yl (E)-3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate

C12H13ClFNO2 — CID 15679588

IUPACpropan-2-yl (E)-3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate
SMILESCC(C)OC(=O)/C=C/c1cc(N)c(F)cc1Cl
InChIInChI=1S/C12H13ClFNO2/c1-7(2)17-12(16)4-3-8-5-11(15)10(14)6-9(8)13/h3-7H,15H2,1-2H3/b4-3+
InChIKeyGNHQPAKUQJPOES-ONEGZZNKSA-N
MW257.69 g/mol
LogP3.03
Rot. Bonds3

About propan-2-yl (E)-3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate

propan-2-yl (E)-3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate (PubChem CID 15679588) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is propan-2-yl (E)-3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate
PubChem CID15679588
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Namepropan-2-yl (E)-3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate
SMILESCC(C)OC(=O)/C=C/c1cc(N)c(F)cc1Cl
InChIInChI=1S/C12H13ClFNO2/c1-7(2)17-12(16)4-3-8-5-11(15)10(14)6-9(8)13/h3-7H,15H2,1-2H3/b4-3+
InChIKeyGNHQPAKUQJPOES-ONEGZZNKSA-N
XLogP3.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate (CID 15679588) is propan-2-yl (E)-3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate is CC(C)OC(=O)/C=C/c1cc(N)c(F)cc1Cl.
What is the InChIKey of propan-2-yl (E)-3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate?
The InChIKey is GNHQPAKUQJPOES-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c1-7(2)17-12(16)4-3-8-5-11(15)10(14)6-9(8)13/h3-7H,15H2,1-2H3/b4-3+.
What are the key properties of propan-2-yl (E)-3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate?
propan-2-yl (E)-3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate has a molecular weight of 257.69 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 15679588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).