1-[1-[(2Z,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]cyclohexyl]-3-fluorobenzene

C21H27FO — CID 143461684

IUPAC1-[1-[(2Z,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]cyclohexyl]-3-fluorobenzene
SMILESC=C(/C=C\C(=C/C)CC1(c2cccc(F)c2)CCCCC1)OC
InChIInChI=1S/C21H27FO/c1-4-18(12-11-17(2)23-3)16-21(13-6-5-7-14-21)19-9-8-10-20(22)15-19/h4,8-12,15H,2,5-7,13-14,16H2,1,3H3/b12-11-,18-4+
InChIKeyNYENSVVKPDUMGJ-CYOXGAJESA-N
MW314.44 g/mol
LogP6.08
Rot. Bonds6

About 1-[1-[(2Z,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]cyclohexyl]-3-fluorobenzene

1-[1-[(2Z,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]cyclohexyl]-3-fluorobenzene (PubChem CID 143461684) has the molecular formula C21H27FO and a molecular weight of 314.44 g/mol. Its IUPAC name is 1-[1-[(2Z,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]cyclohexyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[1-[(2Z,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]cyclohexyl]-3-fluorobenzene
PubChem CID143461684
Molecular FormulaC21H27FO
Molecular Weight314.44 g/mol
Exact Mass314.20
IUPAC Name1-[1-[(2Z,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]cyclohexyl]-3-fluorobenzene
SMILESC=C(/C=C\C(=C/C)CC1(c2cccc(F)c2)CCCCC1)OC
InChIInChI=1S/C21H27FO/c1-4-18(12-11-17(2)23-3)16-21(13-6-5-7-14-21)19-9-8-10-20(22)15-19/h4,8-12,15H,2,5-7,13-14,16H2,1,3H3/b12-11-,18-4+
InChIKeyNYENSVVKPDUMGJ-CYOXGAJESA-N
XLogP6.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.44
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

N-[[1-(3-fluorophenyl)cycloheptyl]methyl]-2-methoxyethanamine
CID 62596617
1-[1-(3-fluorophenyl)cyclohexyl]-N,N-dimethylmethanamine
CID 53321082
2-[1-(3-fluorophenyl)cyclobutyl]acetamide
CID 121344932
2-[[1-(3-fluorophenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110926714
N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylpropan-2-amine
CID 62595883
[1-[(3Z,5Z)-5,6-dimethoxy-2-methylidenehepta-3,5-dienyl]cyclohexyl]benzene
CID 143461761
N-[[5-(3-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine
CID 65008662
N-[[2-(3-fluorophenyl)spiro[3.5]nonan-2-yl]methyl]ethanamine
CID 65007059
[1-(3-fluorophenyl)-3,3-dimethoxycyclobutyl]methanamine
CID 64905235
(2E,4E)-5-[1-(3-fluorophenyl)cyclohexyl]hexa-2,4-dien-2-ol
CID 143134266
1-fluoro-3-[1-(isocyanomethyl)cyclobutyl]benzene
CID 105443630
methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252949

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2Z,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]cyclohexyl]-3-fluorobenzene?
The IUPAC name of 1-[1-[(2Z,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]cyclohexyl]-3-fluorobenzene (CID 143461684) is 1-[1-[(2Z,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]cyclohexyl]-3-fluorobenzene.
What is the SMILES notation for 1-[1-[(2Z,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]cyclohexyl]-3-fluorobenzene?
The canonical SMILES for 1-[1-[(2Z,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]cyclohexyl]-3-fluorobenzene is C=C(/C=C\C(=C/C)CC1(c2cccc(F)c2)CCCCC1)OC.
What is the InChIKey of 1-[1-[(2Z,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]cyclohexyl]-3-fluorobenzene?
The InChIKey is NYENSVVKPDUMGJ-CYOXGAJESA-N. The full InChI is InChI=1S/C21H27FO/c1-4-18(12-11-17(2)23-3)16-21(13-6-5-7-14-21)19-9-8-10-20(22)15-19/h4,8-12,15H,2,5-7,13-14,16H2,1,3H3/b12-11-,18-4+.
What are the key properties of 1-[1-[(2Z,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]cyclohexyl]-3-fluorobenzene?
1-[1-[(2Z,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]cyclohexyl]-3-fluorobenzene has a molecular weight of 314.44 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2Z,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]cyclohexyl]-3-fluorobenzene is sourced from PubChem (CID 143461684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).