4-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-3-fluorophenol

C22H21F3O2 — CID 143875201

IUPAC4-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-3-fluorophenol
SMILESC=C(/C=C/C(=C)C(=C)/C(F)=C(\F)C(=C)OCC)/C=C/c1ccc(O)cc1F
InChIInChI=1S/C22H21F3O2/c1-6-27-17(5)22(25)21(24)16(4)15(3)9-7-14(2)8-10-18-11-12-19(26)13-20(18)23/h7-13,26H,2-6H2,1H3/b9-7-,10-8+,22-21-
InChIKeyFAVFQDVIUBDNQI-NUBZSQKQSA-N
MW374.40 g/mol
LogP6.47
Rot. Bonds9

About 4-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-3-fluorophenol

4-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-3-fluorophenol (PubChem CID 143875201) has the molecular formula C22H21F3O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-3-fluorophenol.

Molecular Properties

Compound Name4-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-3-fluorophenol
PubChem CID143875201
Molecular FormulaC22H21F3O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name4-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-3-fluorophenol
SMILESC=C(/C=C/C(=C)C(=C)/C(F)=C(\F)C(=C)OCC)/C=C/c1ccc(O)cc1F
InChIInChI=1S/C22H21F3O2/c1-6-27-17(5)22(25)21(24)16(4)15(3)9-7-14(2)8-10-18-11-12-19(26)13-20(18)23/h7-13,26H,2-6H2,1H3/b9-7-,10-8+,22-21-
InChIKeyFAVFQDVIUBDNQI-NUBZSQKQSA-N
XLogP6.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.40
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-methylbenzene
CID 143875229
4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-2,3-difluorophenol
CID 143875307
1-[(1E,4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]benzene
CID 143909058
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
3-(2-fluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 53401635
ethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658
ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
CID 118198345
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
2,3-difluoro-1-[(1E,4Z,8E)-9-fluoro-10-methyl-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-methylbenzene
CID 143875025
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid
CID 169480725
ethyl (E)-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]prop-2-enoate
CID 174032298
ethyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
CID 6441630

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-3-fluorophenol?
The IUPAC name of 4-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-3-fluorophenol (CID 143875201) is 4-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-3-fluorophenol.
What is the SMILES notation for 4-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-3-fluorophenol?
The canonical SMILES for 4-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-3-fluorophenol is C=C(/C=C/C(=C)C(=C)/C(F)=C(\F)C(=C)OCC)/C=C/c1ccc(O)cc1F.
What is the InChIKey of 4-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-3-fluorophenol?
The InChIKey is FAVFQDVIUBDNQI-NUBZSQKQSA-N. The full InChI is InChI=1S/C22H21F3O2/c1-6-27-17(5)22(25)21(24)16(4)15(3)9-7-14(2)8-10-18-11-12-19(26)13-20(18)23/h7-13,26H,2-6H2,1H3/b9-7-,10-8+,22-21-.
What are the key properties of 4-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-3-fluorophenol?
4-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-3-fluorophenol has a molecular weight of 374.40 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-3-fluorophenol is sourced from PubChem (CID 143875201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).