[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenyl] 4-[2-[2-[2-[2-[2,6-dimethyl-4-[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethylbenzoate

C70H78O17 — CID 101083078

IUPAC[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenyl] 4-[2-[2-[2-[2-[2,6-dimethyl-4-[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethylbenzoate
SMILESC=CC(=O)OCCCCCCc1ccc(C(=O)Oc2ccc(OC(=O)c3cc(C)c(OCCOCCOCCOCCOc4c(C)cc(C(=O)Oc5ccc(OC(=O)c6ccc(CCCCCCOC(=O)C=C)cc6)cc5)cc4C)c(C)c3)cc2)cc1
InChIInChI=1S/C70H78O17/c1-7-63(71)80-35-15-11-9-13-17-53-19-23-55(24-20-53)67(73)84-59-27-31-61(32-28-59)86-69(75)57-45-49(3)65(50(4)46-57)82-43-41-78-39-37-77-38-40-79-42-44-83-66-51(5)47-58(48-52(66)6)70(76)87-62-33-29-60(30-34-62)85-68(74)56-25-21-54(22-26-56)18-14-10-12-16-36-81-64(72)8-2/h7-8,19-34,45-48H,1-2,9-18,35-44H2,3-6H3
InChIKeyFEZQZOFWZBLXLE-UHFFFAOYSA-N
MW1191.38 g/mol
LogP12.97
Rot. Bonds38

About [4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenyl] 4-[2-[2-[2-[2-[2,6-dimethyl-4-[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethylbenzoate

[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenyl] 4-[2-[2-[2-[2-[2,6-dimethyl-4-[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethylbenzoate (PubChem CID 101083078) has the molecular formula C70H78O17 and a molecular weight of 1191.38 g/mol. Its IUPAC name is [4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenyl] 4-[2-[2-[2-[2-[2,6-dimethyl-4-[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethylbenzoate.

Molecular Properties

Compound Name[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenyl] 4-[2-[2-[2-[2-[2,6-dimethyl-4-[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethylbenzoate
PubChem CID101083078
Molecular FormulaC70H78O17
Molecular Weight1191.38 g/mol
Exact Mass1190.52
IUPAC Name[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenyl] 4-[2-[2-[2-[2-[2,6-dimethyl-4-[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethylbenzoate
SMILESC=CC(=O)OCCCCCCc1ccc(C(=O)Oc2ccc(OC(=O)c3cc(C)c(OCCOCCOCCOCCOc4c(C)cc(C(=O)Oc5ccc(OC(=O)c6ccc(CCCCCCOC(=O)C=C)cc6)cc5)cc4C)c(C)c3)cc2)cc1
InChIInChI=1S/C70H78O17/c1-7-63(71)80-35-15-11-9-13-17-53-19-23-55(24-20-53)67(73)84-59-27-31-61(32-28-59)86-69(75)57-45-49(3)65(50(4)46-57)82-43-41-78-39-37-77-38-40-79-42-44-83-66-51(5)47-58(48-52(66)6)70(76)87-62-33-29-60(30-34-62)85-68(74)56-25-21-54(22-26-56)18-14-10-12-16-36-81-64(72)8-2/h7-8,19-34,45-48H,1-2,9-18,35-44H2,3-6H3
InChIKeyFEZQZOFWZBLXLE-UHFFFAOYSA-N
XLogP12.97
TPSA203.95 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds38
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.38
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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'}

Analyze [4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenyl] 4-[2-[2-[2-[2-[2,6-dimethyl-4-[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethylbenzoate with MolForge

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Related Compounds

[4-(4-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962
[4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158563934
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
[4-(4-heptylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate
CID 90266091
[4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate
CID 90265990
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 20789540
[4-(4-ethylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;pentakis([4-(4-methylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate);[4-(4-pentylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158853417
[4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate
CID 118528805
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[4-[2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 160787074
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717

Frequently Asked Questions

What is the IUPAC name of [4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenyl] 4-[2-[2-[2-[2-[2,6-dimethyl-4-[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethylbenzoate?
The IUPAC name of [4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenyl] 4-[2-[2-[2-[2-[2,6-dimethyl-4-[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethylbenzoate (CID 101083078) is [4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenyl] 4-[2-[2-[2-[2-[2,6-dimethyl-4-[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethylbenzoate.
What is the SMILES notation for [4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenyl] 4-[2-[2-[2-[2-[2,6-dimethyl-4-[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethylbenzoate?
The canonical SMILES for [4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenyl] 4-[2-[2-[2-[2-[2,6-dimethyl-4-[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethylbenzoate is C=CC(=O)OCCCCCCc1ccc(C(=O)Oc2ccc(OC(=O)c3cc(C)c(OCCOCCOCCOCCOc4c(C)cc(C(=O)Oc5ccc(OC(=O)c6ccc(CCCCCCOC(=O)C=C)cc6)cc5)cc4C)c(C)c3)cc2)cc1.
What is the InChIKey of [4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenyl] 4-[2-[2-[2-[2-[2,6-dimethyl-4-[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethylbenzoate?
The InChIKey is FEZQZOFWZBLXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H78O17/c1-7-63(71)80-35-15-11-9-13-17-53-19-23-55(24-20-53)67(73)84-59-27-31-61(32-28-59)86-69(75)57-45-49(3)65(50(4)46-57)82-43-41-78-39-37-77-38-40-79-42-44-83-66-51(5)47-58(48-52(66)6)70(76)87-62-33-29-60(30-34-62)85-68(74)56-25-21-54(22-26-56)18-14-10-12-16-36-81-64(72)8-2/h7-8,19-34,45-48H,1-2,9-18,35-44H2,3-6H3.
What are the key properties of [4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenyl] 4-[2-[2-[2-[2-[2,6-dimethyl-4-[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethylbenzoate?
[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenyl] 4-[2-[2-[2-[2-[2,6-dimethyl-4-[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethylbenzoate has a molecular weight of 1191.38 g/mol, XLogP of 12.97, 38 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenyl] 4-[2-[2-[2-[2-[2,6-dimethyl-4-[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethylbenzoate is sourced from PubChem (CID 101083078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).