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

C18H23FO3 — CID 13065012

IUPACethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C(F)=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C18H23FO3/c1-7-22-18(20)17(19)11(2)8-9-15-12(3)10-16(21-6)14(5)13(15)4/h8-10H,7H2,1-6H3/b9-8+,17-11-
InChIKeyRSVHUADMIGBSMR-JMAVEDQASA-N
MW306.38 g/mol
LogP4.44
Rot. Bonds5

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

ethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate (PubChem CID 13065012) has the molecular formula C18H23FO3 and a molecular weight of 306.38 g/mol. Its IUPAC name is ethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate
PubChem CID13065012
Molecular FormulaC18H23FO3
Molecular Weight306.38 g/mol
Exact Mass306.16
IUPAC Nameethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C(F)=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C18H23FO3/c1-7-22-18(20)17(19)11(2)8-9-15-12(3)10-16(21-6)14(5)13(15)4/h8-10H,7H2,1-6H3/b9-8+,17-11-
InChIKeyRSVHUADMIGBSMR-JMAVEDQASA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.44
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'}

Analyze ethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate with MolForge

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Launch Full Analysis

Related Compounds

2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal
CID 54083876
ethyl (2E,4Z,6Z,8E)-4,6-difluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 13018667
4-ethyl-2-fluoro-7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54554255
(2E,4E,6Z,8E)-6-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 88735385
5-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,6,7-trimethylnona-2,4,6,8-tetraenoic acid
CID 54269110
ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate
CID 54392355
7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54388064
ethyl (2Z,4E)-2-fluoro-3-methyl-5-phenylpenta-2,4-dienoate
CID 84820398
1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene
CID 163113562
(E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid
CID 20508469
ethyl 9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54111785
propan-2-yl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 23350185

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate (CID 13065012) is ethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate is CCOC(=O)/C(F)=C(C)/C=C/c1c(C)cc(OC)c(C)c1C.
What is the InChIKey of ethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate?
The InChIKey is RSVHUADMIGBSMR-JMAVEDQASA-N. The full InChI is InChI=1S/C18H23FO3/c1-7-22-18(20)17(19)11(2)8-9-15-12(3)10-16(21-6)14(5)13(15)4/h8-10H,7H2,1-6H3/b9-8+,17-11-.
What are the key properties of ethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate?
ethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate has a molecular weight of 306.38 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 13065012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).