ethyl (2Z,4Z)-6-chloro-6,6-difluoro-2-formamido-5-hydroxyhexa-2,4-dienoate

C9H10ClF2NO4 — CID 71501568

IUPACethyl (2Z,4Z)-6-chloro-6,6-difluoro-2-formamido-5-hydroxyhexa-2,4-dienoate
SMILESCCOC(=O)/C(=C/C=C(\O)C(F)(F)Cl)NC=O
InChIInChI=1S/C9H10ClF2NO4/c1-2-17-8(16)6(13-5-14)3-4-7(15)9(10,11)12/h3-5,15H,2H2,1H3,(H,13,14)/b6-3-,7-4-
InChIKeyUIASOOVQVRXBLJ-VKOMYYDGSA-N
MW269.63 g/mol
LogP1.45
Rot. Bonds6

About ethyl (2Z,4Z)-6-chloro-6,6-difluoro-2-formamido-5-hydroxyhexa-2,4-dienoate

ethyl (2Z,4Z)-6-chloro-6,6-difluoro-2-formamido-5-hydroxyhexa-2,4-dienoate (PubChem CID 71501568) has the molecular formula C9H10ClF2NO4 and a molecular weight of 269.63 g/mol. Its IUPAC name is ethyl (2Z,4Z)-6-chloro-6,6-difluoro-2-formamido-5-hydroxyhexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4Z)-6-chloro-6,6-difluoro-2-formamido-5-hydroxyhexa-2,4-dienoate
PubChem CID71501568
Molecular FormulaC9H10ClF2NO4
Molecular Weight269.63 g/mol
Exact Mass269.03
IUPAC Nameethyl (2Z,4Z)-6-chloro-6,6-difluoro-2-formamido-5-hydroxyhexa-2,4-dienoate
SMILESCCOC(=O)/C(=C/C=C(\O)C(F)(F)Cl)NC=O
InChIInChI=1S/C9H10ClF2NO4/c1-2-17-8(16)6(13-5-14)3-4-7(15)9(10,11)12/h3-5,15H,2H2,1H3,(H,13,14)/b6-3-,7-4-
InChIKeyUIASOOVQVRXBLJ-VKOMYYDGSA-N
XLogP1.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.63
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z,4Z)-6,6,7,7,8,8,8-heptafluoro-2-formamido-5-hydroxyocta-2,4-dienoate
CID 71501570
ethyl 3-(2-chlorophenyl)-2-formamidoprop-2-enoate
CID 74935582
ethyl 3,3-diformamido-2-methylprop-2-enoate
CID 87660528
ethyl (E)-4,4,4-trifluoro-2-formylbut-2-enoate
CID 162548171
ethyl (E)-3-formamido-3-(methylamino)-2-sulfanylprop-2-enoate
CID 89489575
ethyl 3-(3-fluorophenyl)-2-formamidoprop-2-enoate
CID 91419249
ethyl (2Z,4E)-2-formamido-5-methoxy-3-(trifluoromethyl)hexa-2,4-dienoate
CID 71501565
ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 76566031
diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640
ethyl 3-bromo-3,3-difluoro-2-oxopropanoate
CID 122363843
ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate
CID 85438887
ethyl 2-chloro-4,4,4-trifluorobut-2-enoate
CID 162716164

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4Z)-6-chloro-6,6-difluoro-2-formamido-5-hydroxyhexa-2,4-dienoate?
The IUPAC name of ethyl (2Z,4Z)-6-chloro-6,6-difluoro-2-formamido-5-hydroxyhexa-2,4-dienoate (CID 71501568) is ethyl (2Z,4Z)-6-chloro-6,6-difluoro-2-formamido-5-hydroxyhexa-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4Z)-6-chloro-6,6-difluoro-2-formamido-5-hydroxyhexa-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4Z)-6-chloro-6,6-difluoro-2-formamido-5-hydroxyhexa-2,4-dienoate is CCOC(=O)/C(=C/C=C(\O)C(F)(F)Cl)NC=O.
What is the InChIKey of ethyl (2Z,4Z)-6-chloro-6,6-difluoro-2-formamido-5-hydroxyhexa-2,4-dienoate?
The InChIKey is UIASOOVQVRXBLJ-VKOMYYDGSA-N. The full InChI is InChI=1S/C9H10ClF2NO4/c1-2-17-8(16)6(13-5-14)3-4-7(15)9(10,11)12/h3-5,15H,2H2,1H3,(H,13,14)/b6-3-,7-4-.
What are the key properties of ethyl (2Z,4Z)-6-chloro-6,6-difluoro-2-formamido-5-hydroxyhexa-2,4-dienoate?
ethyl (2Z,4Z)-6-chloro-6,6-difluoro-2-formamido-5-hydroxyhexa-2,4-dienoate has a molecular weight of 269.63 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4Z)-6-chloro-6,6-difluoro-2-formamido-5-hydroxyhexa-2,4-dienoate is sourced from PubChem (CID 71501568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).