2-[1-[4-[5-(4-propan-2-yloxyphenyl)hexan-3-yl]phenoxy]ethoxy]ethanol

C25H36O4 — CID 145290862

IUPAC2-[1-[4-[5-(4-propan-2-yloxyphenyl)hexan-3-yl]phenoxy]ethoxy]ethanol
SMILESCCC(CC(C)c1ccc(OC(C)C)cc1)c1ccc(OC(C)OCCO)cc1
InChIInChI=1S/C25H36O4/c1-6-21(17-19(4)22-7-11-24(12-8-22)28-18(2)3)23-9-13-25(14-10-23)29-20(5)27-16-15-26/h7-14,18-21,26H,6,15-17H2,1-5H3
InChIKeyAQKOHULVXMJGDW-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.89
Rot. Bonds12

About 2-[1-[4-[5-(4-propan-2-yloxyphenyl)hexan-3-yl]phenoxy]ethoxy]ethanol

2-[1-[4-[5-(4-propan-2-yloxyphenyl)hexan-3-yl]phenoxy]ethoxy]ethanol (PubChem CID 145290862) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-[1-[4-[5-(4-propan-2-yloxyphenyl)hexan-3-yl]phenoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[1-[4-[5-(4-propan-2-yloxyphenyl)hexan-3-yl]phenoxy]ethoxy]ethanol
PubChem CID145290862
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name2-[1-[4-[5-(4-propan-2-yloxyphenyl)hexan-3-yl]phenoxy]ethoxy]ethanol
SMILESCCC(CC(C)c1ccc(OC(C)C)cc1)c1ccc(OC(C)OCCO)cc1
InChIInChI=1S/C25H36O4/c1-6-21(17-19(4)22-7-11-24(12-8-22)28-18(2)3)23-9-13-25(14-10-23)29-20(5)27-16-15-26/h7-14,18-21,26H,6,15-17H2,1-5H3
InChIKeyAQKOHULVXMJGDW-UHFFFAOYSA-N
XLogP5.89
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(1-ethoxyethoxy)phenyl]hexan-2-yl]phenol
CID 23556512
4-[4-[4-(1-hydroxyethoxy)phenyl]-6-[4-(1-propoxyethoxy)phenyl]octan-2-yl]phenol
CID 54358686
4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol
CID 20758424
1-butan-2-yl-4-[1-[2-(4-pentan-3-ylphenyl)ethoxy]ethoxy]benzene
CID 145055463
4-[4-[4-(1-methoxyethoxy)phenyl]-6-[4-[1-(trimethylsilylmethoxy)ethoxy]phenyl]octan-2-yl]phenol
CID 59058324
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-propan-2-yloxybenzene
CID 18730967
4-[5-(4-methoxyphenyl)hexan-3-yl]phenol
CID 20681979
1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene
CID 54004386
1-methoxy-4-(4-phenylhexan-2-yl)benzene
CID 134214893
tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate
CID 156673787

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[5-(4-propan-2-yloxyphenyl)hexan-3-yl]phenoxy]ethoxy]ethanol?
The IUPAC name of 2-[1-[4-[5-(4-propan-2-yloxyphenyl)hexan-3-yl]phenoxy]ethoxy]ethanol (CID 145290862) is 2-[1-[4-[5-(4-propan-2-yloxyphenyl)hexan-3-yl]phenoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[1-[4-[5-(4-propan-2-yloxyphenyl)hexan-3-yl]phenoxy]ethoxy]ethanol?
The canonical SMILES for 2-[1-[4-[5-(4-propan-2-yloxyphenyl)hexan-3-yl]phenoxy]ethoxy]ethanol is CCC(CC(C)c1ccc(OC(C)C)cc1)c1ccc(OC(C)OCCO)cc1.
What is the InChIKey of 2-[1-[4-[5-(4-propan-2-yloxyphenyl)hexan-3-yl]phenoxy]ethoxy]ethanol?
The InChIKey is AQKOHULVXMJGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-6-21(17-19(4)22-7-11-24(12-8-22)28-18(2)3)23-9-13-25(14-10-23)29-20(5)27-16-15-26/h7-14,18-21,26H,6,15-17H2,1-5H3.
What are the key properties of 2-[1-[4-[5-(4-propan-2-yloxyphenyl)hexan-3-yl]phenoxy]ethoxy]ethanol?
2-[1-[4-[5-(4-propan-2-yloxyphenyl)hexan-3-yl]phenoxy]ethoxy]ethanol has a molecular weight of 400.56 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[5-(4-propan-2-yloxyphenyl)hexan-3-yl]phenoxy]ethoxy]ethanol is sourced from PubChem (CID 145290862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).