[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[1-[1-[1-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yloxy]benzoate

C44H58O10 — CID 170127656

IUPAC[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[1-[1-[1-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yloxy]benzoate
SMILESC=CC(=O)OCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(C)COC(C)COC(C)COC(=O)C(CC(C)(C)C)C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C44H58O10/c1-11-40(45)49-25-24-48-36-18-12-33(13-19-36)34-14-20-38(21-15-34)54-41(46)35-16-22-37(23-17-35)53-32(4)29-51-30(2)27-50-31(3)28-52-42(47)39(44(8,9)10)26-43(5,6)7/h11-23,30-32,39H,1,24-29H2,2-10H3
InChIKeyQIHBACADNUMJLH-UHFFFAOYSA-N
MW746.94 g/mol
LogP8.90
Rot. Bonds20

About [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[1-[1-[1-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yloxy]benzoate

[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[1-[1-[1-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yloxy]benzoate (PubChem CID 170127656) has the molecular formula C44H58O10 and a molecular weight of 746.94 g/mol. Its IUPAC name is [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[1-[1-[1-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yloxy]benzoate.

Molecular Properties

Compound Name[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[1-[1-[1-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yloxy]benzoate
PubChem CID170127656
Molecular FormulaC44H58O10
Molecular Weight746.94 g/mol
Exact Mass746.40
IUPAC Name[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[1-[1-[1-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yloxy]benzoate
SMILESC=CC(=O)OCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(C)COC(C)COC(C)COC(=O)C(CC(C)(C)C)C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C44H58O10/c1-11-40(45)49-25-24-48-36-18-12-33(13-19-36)34-14-20-38(21-15-34)54-41(46)35-16-22-37(23-17-35)53-32(4)29-51-30(2)27-50-31(3)28-52-42(47)39(44(8,9)10)26-43(5,6)7/h11-23,30-32,39H,1,24-29H2,2-10H3
InChIKeyQIHBACADNUMJLH-UHFFFAOYSA-N
XLogP8.90
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.94
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 146200818
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
[4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 58981520
[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 167376051
[4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58152621
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
2-(2-prop-2-enoyloxyethylamino)ethyl 4-[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoyl]oxybenzoyl]oxyphenyl]benzoate
CID 163944613
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614
2-[4-[4-(2-methylbutoxy)phenyl]phenoxy]ethyl prop-2-enoate
CID 20566726
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[1-[1-[1-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yloxy]benzoate?
The IUPAC name of [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[1-[1-[1-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yloxy]benzoate (CID 170127656) is [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[1-[1-[1-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yloxy]benzoate.
What is the SMILES notation for [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[1-[1-[1-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yloxy]benzoate?
The canonical SMILES for [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[1-[1-[1-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yloxy]benzoate is C=CC(=O)OCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(C)COC(C)COC(C)COC(=O)C(CC(C)(C)C)C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[1-[1-[1-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yloxy]benzoate?
The InChIKey is QIHBACADNUMJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58O10/c1-11-40(45)49-25-24-48-36-18-12-33(13-19-36)34-14-20-38(21-15-34)54-41(46)35-16-22-37(23-17-35)53-32(4)29-51-30(2)27-50-31(3)28-52-42(47)39(44(8,9)10)26-43(5,6)7/h11-23,30-32,39H,1,24-29H2,2-10H3.
What are the key properties of [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[1-[1-[1-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yloxy]benzoate?
[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[1-[1-[1-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yloxy]benzoate has a molecular weight of 746.94 g/mol, XLogP of 8.90, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[1-[1-[1-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yloxy]benzoate is sourced from PubChem (CID 170127656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).