1-[(3E)-5-ethyl-1-fluoro-4-methylhepta-1,3-dien-3-yl]-4-methoxybenzene

C17H23FO — CID 174943693

IUPAC1-[(3E)-5-ethyl-1-fluoro-4-methylhepta-1,3-dien-3-yl]-4-methoxybenzene
SMILESCCC(CC)/C(C)=C(\C=CF)c1ccc(OC)cc1
InChIInChI=1S/C17H23FO/c1-5-14(6-2)13(3)17(11-12-18)15-7-9-16(19-4)10-8-15/h7-12,14H,5-6H2,1-4H3/b12-11?,17-13+
InChIKeyYMPUKVFCWBRMDX-DQOPQNHCSA-N
MW262.37 g/mol
LogP5.39
Rot. Bonds6

About 1-[(3E)-5-ethyl-1-fluoro-4-methylhepta-1,3-dien-3-yl]-4-methoxybenzene

1-[(3E)-5-ethyl-1-fluoro-4-methylhepta-1,3-dien-3-yl]-4-methoxybenzene (PubChem CID 174943693) has the molecular formula C17H23FO and a molecular weight of 262.37 g/mol. Its IUPAC name is 1-[(3E)-5-ethyl-1-fluoro-4-methylhepta-1,3-dien-3-yl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(3E)-5-ethyl-1-fluoro-4-methylhepta-1,3-dien-3-yl]-4-methoxybenzene
PubChem CID174943693
Molecular FormulaC17H23FO
Molecular Weight262.37 g/mol
Exact Mass262.17
IUPAC Name1-[(3E)-5-ethyl-1-fluoro-4-methylhepta-1,3-dien-3-yl]-4-methoxybenzene
SMILESCCC(CC)/C(C)=C(\C=CF)c1ccc(OC)cc1
InChIInChI=1S/C17H23FO/c1-5-14(6-2)13(3)17(11-12-18)15-7-9-16(19-4)10-8-15/h7-12,14H,5-6H2,1-4H3/b12-11?,17-13+
InChIKeyYMPUKVFCWBRMDX-DQOPQNHCSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.37
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-1,2-difluoro-3-methylpent-1-enyl]-4-methoxybenzene
CID 10857143
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
2-ethyl-1-(4-methoxyphenyl)pent-4-en-1-one
CID 10751309
2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one
CID 116575155
2-ethyl-1-(4-methoxyphenyl)pentan-1-one
CID 122369816
1-methoxy-4-(3-methylpentan-2-yl)benzene
CID 138976766
1-methoxy-4-pent-2-en-3-ylbenzene
CID 85440848
1-methoxy-4-[(3R,4S)-5-(4-methoxyphenyl)-3,4-dimethylhexa-1,5-dien-2-yl]benzene
CID 100960960
(Z)-2-(4-methoxyphenyl)-4-methylhex-2-enenitrile
CID 129095571
(3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
CID 102136285
2-bromo-1-(4-methoxyphenyl)butan-1-one
CID 3156988
4-(4-methoxyphenyl)pent-3-en-1-amine
CID 76997387

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-5-ethyl-1-fluoro-4-methylhepta-1,3-dien-3-yl]-4-methoxybenzene?
The IUPAC name of 1-[(3E)-5-ethyl-1-fluoro-4-methylhepta-1,3-dien-3-yl]-4-methoxybenzene (CID 174943693) is 1-[(3E)-5-ethyl-1-fluoro-4-methylhepta-1,3-dien-3-yl]-4-methoxybenzene.
What is the SMILES notation for 1-[(3E)-5-ethyl-1-fluoro-4-methylhepta-1,3-dien-3-yl]-4-methoxybenzene?
The canonical SMILES for 1-[(3E)-5-ethyl-1-fluoro-4-methylhepta-1,3-dien-3-yl]-4-methoxybenzene is CCC(CC)/C(C)=C(\C=CF)c1ccc(OC)cc1.
What is the InChIKey of 1-[(3E)-5-ethyl-1-fluoro-4-methylhepta-1,3-dien-3-yl]-4-methoxybenzene?
The InChIKey is YMPUKVFCWBRMDX-DQOPQNHCSA-N. The full InChI is InChI=1S/C17H23FO/c1-5-14(6-2)13(3)17(11-12-18)15-7-9-16(19-4)10-8-15/h7-12,14H,5-6H2,1-4H3/b12-11?,17-13+.
What are the key properties of 1-[(3E)-5-ethyl-1-fluoro-4-methylhepta-1,3-dien-3-yl]-4-methoxybenzene?
1-[(3E)-5-ethyl-1-fluoro-4-methylhepta-1,3-dien-3-yl]-4-methoxybenzene has a molecular weight of 262.37 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-5-ethyl-1-fluoro-4-methylhepta-1,3-dien-3-yl]-4-methoxybenzene is sourced from PubChem (CID 174943693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).