4-[7-ethyl-9-[4-[1-[2-(4-hexan-3-ylphenoxy)ethoxy]ethoxy]phenyl]-2,2,5,5,7,10-hexamethylundecan-4-yl]phenol

C47H72O4 — CID 123876903

IUPAC4-[7-ethyl-9-[4-[1-[2-(4-hexan-3-ylphenoxy)ethoxy]ethoxy]phenyl]-2,2,5,5,7,10-hexamethylundecan-4-yl]phenol
SMILESCCCC(CC)c1ccc(OCCOC(C)Oc2ccc(C(CC(C)(CC)CC(C)(C)C(CC(C)(C)C)c3ccc(O)cc3)C(C)C)cc2)cc1
InChIInChI=1S/C47H72O4/c1-13-16-36(14-2)37-19-25-41(26-20-37)50-30-29-49-35(6)51-42-27-21-38(22-28-42)43(34(4)5)31-47(12,15-3)33-46(10,11)44(32-45(7,8)9)39-17-23-40(48)24-18-39/h17-28,34-36,43-44,48H,13-16,29-33H2,1-12H3
InChIKeyGEPHLBVBRCSKTI-UHFFFAOYSA-N
MW701.09 g/mol
LogP13.69
Rot. Bonds21

About 4-[7-ethyl-9-[4-[1-[2-(4-hexan-3-ylphenoxy)ethoxy]ethoxy]phenyl]-2,2,5,5,7,10-hexamethylundecan-4-yl]phenol

4-[7-ethyl-9-[4-[1-[2-(4-hexan-3-ylphenoxy)ethoxy]ethoxy]phenyl]-2,2,5,5,7,10-hexamethylundecan-4-yl]phenol (PubChem CID 123876903) has the molecular formula C47H72O4 and a molecular weight of 701.09 g/mol. Its IUPAC name is 4-[7-ethyl-9-[4-[1-[2-(4-hexan-3-ylphenoxy)ethoxy]ethoxy]phenyl]-2,2,5,5,7,10-hexamethylundecan-4-yl]phenol.

Molecular Properties

Compound Name4-[7-ethyl-9-[4-[1-[2-(4-hexan-3-ylphenoxy)ethoxy]ethoxy]phenyl]-2,2,5,5,7,10-hexamethylundecan-4-yl]phenol
PubChem CID123876903
Molecular FormulaC47H72O4
Molecular Weight701.09 g/mol
Exact Mass700.54
IUPAC Name4-[7-ethyl-9-[4-[1-[2-(4-hexan-3-ylphenoxy)ethoxy]ethoxy]phenyl]-2,2,5,5,7,10-hexamethylundecan-4-yl]phenol
SMILESCCCC(CC)c1ccc(OCCOC(C)Oc2ccc(C(CC(C)(CC)CC(C)(C)C(CC(C)(C)C)c3ccc(O)cc3)C(C)C)cc2)cc1
InChIInChI=1S/C47H72O4/c1-13-16-36(14-2)37-19-25-41(26-20-37)50-30-29-49-35(6)51-42-27-21-38(22-28-42)43(34(4)5)31-47(12,15-3)33-46(10,11)44(32-45(7,8)9)39-17-23-40(48)24-18-39/h17-28,34-36,43-44,48H,13-16,29-33H2,1-12H3
InChIKeyGEPHLBVBRCSKTI-UHFFFAOYSA-N
XLogP13.69
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.09
LogP ≤ 513.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[4-[4-(1-hydroxyethoxy)phenyl]-6-[4-(1-propoxyethoxy)phenyl]octan-2-yl]phenol
CID 54358686
4-[4-[4-(1-ethoxyethoxy)phenyl]hexan-2-yl]phenol
CID 23556512
4-[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl]-2,5-dimethylhexan-2-amine
CID 123490270
4-(3-methylheptan-4-yl)phenol
CID 123454111
1-[1-(2-cyclohexylethoxy)ethoxy]-4-(2-methylhexan-3-yl)benzene
CID 123909741
2-[3-[4-(1-ethoxyethoxy)phenyl]-1-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile
CID 20725431
[4-[11-[4-(1-ethoxyethoxy)phenyl]-3-(4-hydroxyphenyl)-2,2,5,5,6,9,9,10,13,13-decamethyltetradecan-7-yl]phenyl] benzoate
CID 145349287
1-methoxy-4-[2-[1-[4-(3-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 91223040
1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 90919923
4-(3,6,6-trimethyloctan-4-yl)phenol
CID 123661034
1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene
CID 123364737
tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate
CID 156673787

Frequently Asked Questions

What is the IUPAC name of 4-[7-ethyl-9-[4-[1-[2-(4-hexan-3-ylphenoxy)ethoxy]ethoxy]phenyl]-2,2,5,5,7,10-hexamethylundecan-4-yl]phenol?
The IUPAC name of 4-[7-ethyl-9-[4-[1-[2-(4-hexan-3-ylphenoxy)ethoxy]ethoxy]phenyl]-2,2,5,5,7,10-hexamethylundecan-4-yl]phenol (CID 123876903) is 4-[7-ethyl-9-[4-[1-[2-(4-hexan-3-ylphenoxy)ethoxy]ethoxy]phenyl]-2,2,5,5,7,10-hexamethylundecan-4-yl]phenol.
What is the SMILES notation for 4-[7-ethyl-9-[4-[1-[2-(4-hexan-3-ylphenoxy)ethoxy]ethoxy]phenyl]-2,2,5,5,7,10-hexamethylundecan-4-yl]phenol?
The canonical SMILES for 4-[7-ethyl-9-[4-[1-[2-(4-hexan-3-ylphenoxy)ethoxy]ethoxy]phenyl]-2,2,5,5,7,10-hexamethylundecan-4-yl]phenol is CCCC(CC)c1ccc(OCCOC(C)Oc2ccc(C(CC(C)(CC)CC(C)(C)C(CC(C)(C)C)c3ccc(O)cc3)C(C)C)cc2)cc1.
What is the InChIKey of 4-[7-ethyl-9-[4-[1-[2-(4-hexan-3-ylphenoxy)ethoxy]ethoxy]phenyl]-2,2,5,5,7,10-hexamethylundecan-4-yl]phenol?
The InChIKey is GEPHLBVBRCSKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H72O4/c1-13-16-36(14-2)37-19-25-41(26-20-37)50-30-29-49-35(6)51-42-27-21-38(22-28-42)43(34(4)5)31-47(12,15-3)33-46(10,11)44(32-45(7,8)9)39-17-23-40(48)24-18-39/h17-28,34-36,43-44,48H,13-16,29-33H2,1-12H3.
What are the key properties of 4-[7-ethyl-9-[4-[1-[2-(4-hexan-3-ylphenoxy)ethoxy]ethoxy]phenyl]-2,2,5,5,7,10-hexamethylundecan-4-yl]phenol?
4-[7-ethyl-9-[4-[1-[2-(4-hexan-3-ylphenoxy)ethoxy]ethoxy]phenyl]-2,2,5,5,7,10-hexamethylundecan-4-yl]phenol has a molecular weight of 701.09 g/mol, XLogP of 13.69, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-ethyl-9-[4-[1-[2-(4-hexan-3-ylphenoxy)ethoxy]ethoxy]phenyl]-2,2,5,5,7,10-hexamethylundecan-4-yl]phenol is sourced from PubChem (CID 123876903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).