5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene

C23H32O6 — CID 20722011

IUPAC5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene
SMILESCCC(C)c1ccc(OC(C)OCCOc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C23H32O6/c1-7-16(2)18-8-10-19(11-9-18)29-17(3)27-12-13-28-20-14-21(24-4)23(26-6)22(15-20)25-5/h8-11,14-17H,7,12-13H2,1-6H3
InChIKeyVQAKRNQHNSXZDS-UHFFFAOYSA-N
MW404.50 g/mol
LogP5.05
Rot. Bonds12

About 5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene

5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene (PubChem CID 20722011) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is 5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene
PubChem CID20722011
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene
SMILESCCC(C)c1ccc(OC(C)OCCOc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C23H32O6/c1-7-16(2)18-8-10-19(11-9-18)29-17(3)27-12-13-28-20-14-21(24-4)23(26-6)22(15-20)25-5/h8-11,14-17H,7,12-13H2,1-6H3
InChIKeyVQAKRNQHNSXZDS-UHFFFAOYSA-N
XLogP5.05
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 90919923
1-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256
1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
CID 59687778
1-butan-2-yl-4-[1-[2-(4-methoxyphenyl)ethoxy]ethoxy]benzene
CID 58079015
1-[(2R)-butan-2-yl]-4-[2-[2-(4-methoxyphenoxy)ethoxy]ethoxy]benzene
CID 2282958
[3-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]naphthalen-2-yl]methanol
CID 58030816
1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-2-methylnaphthalene
CID 20722033
1-methoxy-4-[2-[1-[4-(3-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 91223040
1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene
CID 58037077
1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene
CID 59950376
1-butan-2-yl-4-[1-[2-(4-pentan-3-ylphenyl)ethoxy]ethoxy]benzene
CID 145055463
methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate
CID 123881424

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene?
The IUPAC name of 5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene (CID 20722011) is 5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene.
What is the SMILES notation for 5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene?
The canonical SMILES for 5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene is CCC(C)c1ccc(OC(C)OCCOc2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene?
The InChIKey is VQAKRNQHNSXZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6/c1-7-16(2)18-8-10-19(11-9-18)29-17(3)27-12-13-28-20-14-21(24-4)23(26-6)22(15-20)25-5/h8-11,14-17H,7,12-13H2,1-6H3.
What are the key properties of 5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene?
5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene has a molecular weight of 404.50 g/mol, XLogP of 5.05, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene is sourced from PubChem (CID 20722011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).