ethyl (2Z,4E)-5-(2,6-dichloro-4-methoxy-3-methylphenyl)-2-fluoro-3-methylpenta-2,4-dienoate

C16H17Cl2FO3 — CID 12788547

IUPACethyl (2Z,4E)-5-(2,6-dichloro-4-methoxy-3-methylphenyl)-2-fluoro-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C(F)=C(C)/C=C/c1c(Cl)cc(OC)c(C)c1Cl
InChIInChI=1S/C16H17Cl2FO3/c1-5-22-16(20)15(19)9(2)6-7-11-12(17)8-13(21-4)10(3)14(11)18/h6-8H,5H2,1-4H3/b7-6+,15-9-
InChIKeyPCSPMXVRIVGRQR-MOKCJYBKSA-N
MW347.21 g/mol
LogP5.13
Rot. Bonds5

About ethyl (2Z,4E)-5-(2,6-dichloro-4-methoxy-3-methylphenyl)-2-fluoro-3-methylpenta-2,4-dienoate

ethyl (2Z,4E)-5-(2,6-dichloro-4-methoxy-3-methylphenyl)-2-fluoro-3-methylpenta-2,4-dienoate (PubChem CID 12788547) has the molecular formula C16H17Cl2FO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is ethyl (2Z,4E)-5-(2,6-dichloro-4-methoxy-3-methylphenyl)-2-fluoro-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-5-(2,6-dichloro-4-methoxy-3-methylphenyl)-2-fluoro-3-methylpenta-2,4-dienoate
PubChem CID12788547
Molecular FormulaC16H17Cl2FO3
Molecular Weight347.21 g/mol
Exact Mass346.05
IUPAC Nameethyl (2Z,4E)-5-(2,6-dichloro-4-methoxy-3-methylphenyl)-2-fluoro-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C(F)=C(C)/C=C/c1c(Cl)cc(OC)c(C)c1Cl
InChIInChI=1S/C16H17Cl2FO3/c1-5-22-16(20)15(19)9(2)6-7-11-12(17)8-13(21-4)10(3)14(11)18/h6-8H,5H2,1-4H3/b7-6+,15-9-
InChIKeyPCSPMXVRIVGRQR-MOKCJYBKSA-N
XLogP5.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.21
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-5-(2,6-dichloro-4-methoxy-3-methylphenyl)-2-fluoro-3-methylpenta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-5-(2,6-dichloro-4-methoxy-3-methylphenyl)-2-fluoro-3-methylpenta-2,4-dienoate (CID 12788547) is ethyl (2Z,4E)-5-(2,6-dichloro-4-methoxy-3-methylphenyl)-2-fluoro-3-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-5-(2,6-dichloro-4-methoxy-3-methylphenyl)-2-fluoro-3-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-5-(2,6-dichloro-4-methoxy-3-methylphenyl)-2-fluoro-3-methylpenta-2,4-dienoate is CCOC(=O)/C(F)=C(C)/C=C/c1c(Cl)cc(OC)c(C)c1Cl.
What is the InChIKey of ethyl (2Z,4E)-5-(2,6-dichloro-4-methoxy-3-methylphenyl)-2-fluoro-3-methylpenta-2,4-dienoate?
The InChIKey is PCSPMXVRIVGRQR-MOKCJYBKSA-N. The full InChI is InChI=1S/C16H17Cl2FO3/c1-5-22-16(20)15(19)9(2)6-7-11-12(17)8-13(21-4)10(3)14(11)18/h6-8H,5H2,1-4H3/b7-6+,15-9-.
What are the key properties of ethyl (2Z,4E)-5-(2,6-dichloro-4-methoxy-3-methylphenyl)-2-fluoro-3-methylpenta-2,4-dienoate?
ethyl (2Z,4E)-5-(2,6-dichloro-4-methoxy-3-methylphenyl)-2-fluoro-3-methylpenta-2,4-dienoate has a molecular weight of 347.21 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-5-(2,6-dichloro-4-methoxy-3-methylphenyl)-2-fluoro-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 12788547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).