(2Z,4Z)-3,5-dichloro-2-ethenyl-4-fluorohexa-2,4-dienoic acid

C8H7Cl2FO2 — CID 143014667

IUPAC(2Z,4Z)-3,5-dichloro-2-ethenyl-4-fluorohexa-2,4-dienoic acid
SMILESC=C/C(C(=O)O)=C(Cl)\C(F)=C(/C)Cl
InChIInChI=1S/C8H7Cl2FO2/c1-3-5(8(12)13)6(10)7(11)4(2)9/h3H,1H2,2H3,(H,12,13)/b6-5-,7-4-
InChIKeyJIVJJVVXIFYEFP-RNPBPNGMSA-N
MW225.05 g/mol
LogP3.19
Rot. Bonds3

About (2Z,4Z)-3,5-dichloro-2-ethenyl-4-fluorohexa-2,4-dienoic acid

(2Z,4Z)-3,5-dichloro-2-ethenyl-4-fluorohexa-2,4-dienoic acid (PubChem CID 143014667) has the molecular formula C8H7Cl2FO2 and a molecular weight of 225.05 g/mol. Its IUPAC name is (2Z,4Z)-3,5-dichloro-2-ethenyl-4-fluorohexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4Z)-3,5-dichloro-2-ethenyl-4-fluorohexa-2,4-dienoic acid
PubChem CID143014667
Molecular FormulaC8H7Cl2FO2
Molecular Weight225.05 g/mol
Exact Mass223.98
IUPAC Name(2Z,4Z)-3,5-dichloro-2-ethenyl-4-fluorohexa-2,4-dienoic acid
SMILESC=C/C(C(=O)O)=C(Cl)\C(F)=C(/C)Cl
InChIInChI=1S/C8H7Cl2FO2/c1-3-5(8(12)13)6(10)7(11)4(2)9/h3H,1H2,2H3,(H,12,13)/b6-5-,7-4-
InChIKeyJIVJJVVXIFYEFP-RNPBPNGMSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.05
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane
CID 166529306
hypochlorous acid;prop-2-enoyl fluoride
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acetic acid;2-chlorobuta-1,3-diene
CID 87071838
hexakis(carbonofluoridic acid);prop-2-enoic acid
CID 175140796
carbonochloridic acid;prop-2-enoic acid
CID 159375670
(Z)-3-chlorobut-2-enoic acid;gallane
CID 173230251
prop-2-enoyl chloride
CID 23168843
(Z)-2-chloro-1-fluoroprop-1-en-1-ol
CID 173270736
(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid
CID 142315455
acetic acid;2-methylbuta-1,3-diene
CID 162329319
3,4-dichloropenta-1,3-diene
CID 91053470
N,N-dimethylmethanamine;prop-2-enoic acid
CID 87439346

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-3,5-dichloro-2-ethenyl-4-fluorohexa-2,4-dienoic acid?
The IUPAC name of (2Z,4Z)-3,5-dichloro-2-ethenyl-4-fluorohexa-2,4-dienoic acid (CID 143014667) is (2Z,4Z)-3,5-dichloro-2-ethenyl-4-fluorohexa-2,4-dienoic acid.
What is the SMILES notation for (2Z,4Z)-3,5-dichloro-2-ethenyl-4-fluorohexa-2,4-dienoic acid?
The canonical SMILES for (2Z,4Z)-3,5-dichloro-2-ethenyl-4-fluorohexa-2,4-dienoic acid is C=C/C(C(=O)O)=C(Cl)\C(F)=C(/C)Cl.
What is the InChIKey of (2Z,4Z)-3,5-dichloro-2-ethenyl-4-fluorohexa-2,4-dienoic acid?
The InChIKey is JIVJJVVXIFYEFP-RNPBPNGMSA-N. The full InChI is InChI=1S/C8H7Cl2FO2/c1-3-5(8(12)13)6(10)7(11)4(2)9/h3H,1H2,2H3,(H,12,13)/b6-5-,7-4-.
What are the key properties of (2Z,4Z)-3,5-dichloro-2-ethenyl-4-fluorohexa-2,4-dienoic acid?
(2Z,4Z)-3,5-dichloro-2-ethenyl-4-fluorohexa-2,4-dienoic acid has a molecular weight of 225.05 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-3,5-dichloro-2-ethenyl-4-fluorohexa-2,4-dienoic acid is sourced from PubChem (CID 143014667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).