[6-fluoro-4-(3-methylbutyl)-9-phenylmethoxynona-4,5-dienoxy]methylbenzene

C28H37FO2 — CID 101391207

IUPAC[6-fluoro-4-(3-methylbutyl)-9-phenylmethoxynona-4,5-dienoxy]methylbenzene
SMILESCC(C)CCC(=C=C(F)CCCOCc1ccccc1)CCCOCc1ccccc1
InChIInChI=1S/C28H37FO2/c1-24(2)17-18-25(15-9-19-30-22-26-11-5-3-6-12-26)21-28(29)16-10-20-31-23-27-13-7-4-8-14-27/h3-8,11-14,24H,9-10,15-20,22-23H2,1-2H3
InChIKeyNWOJGDCCDHWTNE-UHFFFAOYSA-N
MW424.60 g/mol
LogP7.80
Rot. Bonds15

About [6-fluoro-4-(3-methylbutyl)-9-phenylmethoxynona-4,5-dienoxy]methylbenzene

[6-fluoro-4-(3-methylbutyl)-9-phenylmethoxynona-4,5-dienoxy]methylbenzene (PubChem CID 101391207) has the molecular formula C28H37FO2 and a molecular weight of 424.60 g/mol. Its IUPAC name is [6-fluoro-4-(3-methylbutyl)-9-phenylmethoxynona-4,5-dienoxy]methylbenzene.

Molecular Properties

Compound Name[6-fluoro-4-(3-methylbutyl)-9-phenylmethoxynona-4,5-dienoxy]methylbenzene
PubChem CID101391207
Molecular FormulaC28H37FO2
Molecular Weight424.60 g/mol
Exact Mass424.28
IUPAC Name[6-fluoro-4-(3-methylbutyl)-9-phenylmethoxynona-4,5-dienoxy]methylbenzene
SMILESCC(C)CCC(=C=C(F)CCCOCc1ccccc1)CCCOCc1ccccc1
InChIInChI=1S/C28H37FO2/c1-24(2)17-18-25(15-9-19-30-22-26-11-5-3-6-12-26)21-28(29)16-10-20-31-23-27-13-7-4-8-14-27/h3-8,11-14,24H,9-10,15-20,22-23H2,1-2H3
InChIKeyNWOJGDCCDHWTNE-UHFFFAOYSA-N
XLogP7.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dibenzyl ether
CID 7657
Benzyl ethyl ether
CID 10873
Benzyl butyl ether
CID 61134
Benzyl octyl ether
CID 347508
Benzene, (1-ethoxyethyl)-
CID 18693
Isoamyl benzyl ether
CID 31227
Bis(1-phenylethyl) ether
CID 62342
2,2-Diphenyltetrahydrofuran
CID 70175
Methyl trityl ether
CID 136388
Ethyl trityl ether
CID 294563
2H-Pyran, 3,6-dihydro-4-methyl-2-phenyl-
CID 108443
2H-Pyran, tetrahydro-2-methyl-4-methylene-6-phenyl-
CID 121777

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-(3-methylbutyl)-9-phenylmethoxynona-4,5-dienoxy]methylbenzene?
The IUPAC name of [6-fluoro-4-(3-methylbutyl)-9-phenylmethoxynona-4,5-dienoxy]methylbenzene (CID 101391207) is [6-fluoro-4-(3-methylbutyl)-9-phenylmethoxynona-4,5-dienoxy]methylbenzene.
What is the SMILES notation for [6-fluoro-4-(3-methylbutyl)-9-phenylmethoxynona-4,5-dienoxy]methylbenzene?
The canonical SMILES for [6-fluoro-4-(3-methylbutyl)-9-phenylmethoxynona-4,5-dienoxy]methylbenzene is CC(C)CCC(=C=C(F)CCCOCc1ccccc1)CCCOCc1ccccc1.
What is the InChIKey of [6-fluoro-4-(3-methylbutyl)-9-phenylmethoxynona-4,5-dienoxy]methylbenzene?
The InChIKey is NWOJGDCCDHWTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FO2/c1-24(2)17-18-25(15-9-19-30-22-26-11-5-3-6-12-26)21-28(29)16-10-20-31-23-27-13-7-4-8-14-27/h3-8,11-14,24H,9-10,15-20,22-23H2,1-2H3.
What are the key properties of [6-fluoro-4-(3-methylbutyl)-9-phenylmethoxynona-4,5-dienoxy]methylbenzene?
[6-fluoro-4-(3-methylbutyl)-9-phenylmethoxynona-4,5-dienoxy]methylbenzene has a molecular weight of 424.60 g/mol, XLogP of 7.80, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-(3-methylbutyl)-9-phenylmethoxynona-4,5-dienoxy]methylbenzene is sourced from PubChem (CID 101391207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).