2-[4-[2-[4-[2-[2-(3-butyl-4-hydroxyphenyl)butanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-(3-butyl-4-hydroxyphenyl)butanoate

C47H60O8 — CID 22571193

IUPAC2-[4-[2-[4-[2-[2-(3-butyl-4-hydroxyphenyl)butanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-(3-butyl-4-hydroxyphenyl)butanoate
SMILESCCCCc1cc(C(CC)C(=O)OCCOc2ccc(C(C)(C)c3ccc(OCCOC(=O)C(CC)c4ccc(O)c(CCCC)c4)cc3)cc2)ccc1O
InChIInChI=1S/C47H60O8/c1-7-11-13-35-31-33(15-25-43(35)48)41(9-3)45(50)54-29-27-52-39-21-17-37(18-22-39)47(5,6)38-19-23-40(24-20-38)53-28-30-55-46(51)42(10-4)34-16-26-44(49)36(32-34)14-12-8-2/h15-26,31-32,41-42,48-49H,7-14,27-30H2,1-6H3
InChIKeyHGIANRBLABYNQY-UHFFFAOYSA-N
MW752.99 g/mol
LogP10.34
Rot. Bonds22

About 2-[4-[2-[4-[2-[2-(3-butyl-4-hydroxyphenyl)butanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-(3-butyl-4-hydroxyphenyl)butanoate

2-[4-[2-[4-[2-[2-(3-butyl-4-hydroxyphenyl)butanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-(3-butyl-4-hydroxyphenyl)butanoate (PubChem CID 22571193) has the molecular formula C47H60O8 and a molecular weight of 752.99 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-[2-(3-butyl-4-hydroxyphenyl)butanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-(3-butyl-4-hydroxyphenyl)butanoate.

Molecular Properties

Compound Name2-[4-[2-[4-[2-[2-(3-butyl-4-hydroxyphenyl)butanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-(3-butyl-4-hydroxyphenyl)butanoate
PubChem CID22571193
Molecular FormulaC47H60O8
Molecular Weight752.99 g/mol
Exact Mass752.43
IUPAC Name2-[4-[2-[4-[2-[2-(3-butyl-4-hydroxyphenyl)butanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-(3-butyl-4-hydroxyphenyl)butanoate
SMILESCCCCc1cc(C(CC)C(=O)OCCOc2ccc(C(C)(C)c3ccc(OCCOC(=O)C(CC)c4ccc(O)c(CCCC)c4)cc3)cc2)ccc1O
InChIInChI=1S/C47H60O8/c1-7-11-13-35-31-33(15-25-43(35)48)41(9-3)45(50)54-29-27-52-39-21-17-37(18-22-39)47(5,6)38-19-23-40(24-20-38)53-28-30-55-46(51)42(10-4)34-16-26-44(49)36(32-34)14-12-8-2/h15-26,31-32,41-42,48-49H,7-14,27-30H2,1-6H3
InChIKeyHGIANRBLABYNQY-UHFFFAOYSA-N
XLogP10.34
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.99
LogP ≤ 510.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[4-[2-[2-(3-butyl-4-hydroxyphenyl)butanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-(3-butyl-4-hydroxyphenyl)butanoate with MolForge

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Related Compounds

heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 87147637
2-butyl-4-dodecoxyphenol
CID 70607238
4-butoxy-2-octadecylphenol
CID 21499280
1-butan-2-yloxy-4-[2-(4-butoxyphenyl)propan-2-yl]benzene
CID 70880864
(3S)-3-amino-3-(4-butoxyphenyl)butanoic acid
CID 2054301
3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CID 23544685
2-[2-[2-[2-[2-[2-[2-(4-hydroxy-3-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139769952
2-(3-butyl-4-hydroxyphenyl)-1-phenyltetradecan-1-one
CID 151181486
2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate
CID 22133493
octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 88541512
2-[2-[4-[2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl prop-2-enoate
CID 151210127
(2S)-3-amino-2-(4-butoxyphenyl)propanoic acid
CID 125032808

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[2-[2-(3-butyl-4-hydroxyphenyl)butanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-(3-butyl-4-hydroxyphenyl)butanoate?
The IUPAC name of 2-[4-[2-[4-[2-[2-(3-butyl-4-hydroxyphenyl)butanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-(3-butyl-4-hydroxyphenyl)butanoate (CID 22571193) is 2-[4-[2-[4-[2-[2-(3-butyl-4-hydroxyphenyl)butanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-(3-butyl-4-hydroxyphenyl)butanoate.
What is the SMILES notation for 2-[4-[2-[4-[2-[2-(3-butyl-4-hydroxyphenyl)butanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-(3-butyl-4-hydroxyphenyl)butanoate?
The canonical SMILES for 2-[4-[2-[4-[2-[2-(3-butyl-4-hydroxyphenyl)butanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-(3-butyl-4-hydroxyphenyl)butanoate is CCCCc1cc(C(CC)C(=O)OCCOc2ccc(C(C)(C)c3ccc(OCCOC(=O)C(CC)c4ccc(O)c(CCCC)c4)cc3)cc2)ccc1O.
What is the InChIKey of 2-[4-[2-[4-[2-[2-(3-butyl-4-hydroxyphenyl)butanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-(3-butyl-4-hydroxyphenyl)butanoate?
The InChIKey is HGIANRBLABYNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60O8/c1-7-11-13-35-31-33(15-25-43(35)48)41(9-3)45(50)54-29-27-52-39-21-17-37(18-22-39)47(5,6)38-19-23-40(24-20-38)53-28-30-55-46(51)42(10-4)34-16-26-44(49)36(32-34)14-12-8-2/h15-26,31-32,41-42,48-49H,7-14,27-30H2,1-6H3.
What are the key properties of 2-[4-[2-[4-[2-[2-(3-butyl-4-hydroxyphenyl)butanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-(3-butyl-4-hydroxyphenyl)butanoate?
2-[4-[2-[4-[2-[2-(3-butyl-4-hydroxyphenyl)butanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-(3-butyl-4-hydroxyphenyl)butanoate has a molecular weight of 752.99 g/mol, XLogP of 10.34, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[2-[2-(3-butyl-4-hydroxyphenyl)butanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-(3-butyl-4-hydroxyphenyl)butanoate is sourced from PubChem (CID 22571193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).