ethyl (E)-3-[4-(2,4-difluorophenyl)phenyl]but-2-enoate

C18H16F2O2 — CID 51060030

IUPACethyl (E)-3-[4-(2,4-difluorophenyl)phenyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H16F2O2/c1-3-22-18(21)10-12(2)13-4-6-14(7-5-13)16-9-8-15(19)11-17(16)20/h4-11H,3H2,1-2H3/b12-10+
InChIKeyNFDQLLITCOILEQ-ZRDIBKRKSA-N
MW302.32 g/mol
LogP4.60
Rot. Bonds4

About ethyl (E)-3-[4-(2,4-difluorophenyl)phenyl]but-2-enoate

ethyl (E)-3-[4-(2,4-difluorophenyl)phenyl]but-2-enoate (PubChem CID 51060030) has the molecular formula C18H16F2O2 and a molecular weight of 302.32 g/mol. Its IUPAC name is ethyl (E)-3-[4-(2,4-difluorophenyl)phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(2,4-difluorophenyl)phenyl]but-2-enoate
PubChem CID51060030
Molecular FormulaC18H16F2O2
Molecular Weight302.32 g/mol
Exact Mass302.11
IUPAC Nameethyl (E)-3-[4-(2,4-difluorophenyl)phenyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H16F2O2/c1-3-22-18(21)10-12(2)13-4-6-14(7-5-13)16-9-8-15(19)11-17(16)20/h4-11H,3H2,1-2H3/b12-10+
InChIKeyNFDQLLITCOILEQ-ZRDIBKRKSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(2,4-difluorophenyl)phenyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(2,4-difluorophenyl)phenyl]but-2-enoate (CID 51060030) is ethyl (E)-3-[4-(2,4-difluorophenyl)phenyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(2,4-difluorophenyl)phenyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(2,4-difluorophenyl)phenyl]but-2-enoate is CCOC(=O)/C=C(\C)c1ccc(-c2ccc(F)cc2F)cc1.
What is the InChIKey of ethyl (E)-3-[4-(2,4-difluorophenyl)phenyl]but-2-enoate?
The InChIKey is NFDQLLITCOILEQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H16F2O2/c1-3-22-18(21)10-12(2)13-4-6-14(7-5-13)16-9-8-15(19)11-17(16)20/h4-11H,3H2,1-2H3/b12-10+.
What are the key properties of ethyl (E)-3-[4-(2,4-difluorophenyl)phenyl]but-2-enoate?
ethyl (E)-3-[4-(2,4-difluorophenyl)phenyl]but-2-enoate has a molecular weight of 302.32 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(2,4-difluorophenyl)phenyl]but-2-enoate is sourced from PubChem (CID 51060030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).