[5-[4-(3-methoxy-4-methylphenyl)phenyl]-2-nonoxyphenyl] 5-[4-[3-acetyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-2-(6-prop-2-enoyloxyhexoxy)benzoate

C68H78O11 — CID 21363155

IUPAC[5-[4-(3-methoxy-4-methylphenyl)phenyl]-2-nonoxyphenyl] 5-[4-[3-acetyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-2-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCOC(=O)C=C)c(C(=O)Oc4cc(-c5ccc(-c6ccc(C)c(OC)c6)cc5)ccc4OCCCCCCCCC)c3)cc2)cc1C(C)=O
InChIInChI=1S/C68H78O11/c1-7-10-11-12-13-14-19-42-76-63-39-36-58(54-32-30-53(31-33-54)57-25-24-49(4)64(47-57)73-6)48-65(63)79-68(72)60-46-56(35-38-62(60)75-41-21-16-18-23-44-78-67(71)9-3)52-28-26-51(27-29-52)55-34-37-61(59(45-55)50(5)69)74-40-20-15-17-22-43-77-66(70)8-2/h8-9,24-39,45-48H,2-3,7,10-23,40-44H2,1,4-6H3
InChIKeyXERKSNNKMIYBQS-UHFFFAOYSA-N
MW1071.36 g/mol
LogP16.56
Rot. Bonds35

About [5-[4-(3-methoxy-4-methylphenyl)phenyl]-2-nonoxyphenyl] 5-[4-[3-acetyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-2-(6-prop-2-enoyloxyhexoxy)benzoate

[5-[4-(3-methoxy-4-methylphenyl)phenyl]-2-nonoxyphenyl] 5-[4-[3-acetyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-2-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 21363155) has the molecular formula C68H78O11 and a molecular weight of 1071.36 g/mol. Its IUPAC name is [5-[4-(3-methoxy-4-methylphenyl)phenyl]-2-nonoxyphenyl] 5-[4-[3-acetyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-2-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[5-[4-(3-methoxy-4-methylphenyl)phenyl]-2-nonoxyphenyl] 5-[4-[3-acetyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-2-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID21363155
Molecular FormulaC68H78O11
Molecular Weight1071.36 g/mol
Exact Mass1070.55
IUPAC Name[5-[4-(3-methoxy-4-methylphenyl)phenyl]-2-nonoxyphenyl] 5-[4-[3-acetyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-2-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCOC(=O)C=C)c(C(=O)Oc4cc(-c5ccc(-c6ccc(C)c(OC)c6)cc5)ccc4OCCCCCCCCC)c3)cc2)cc1C(C)=O
InChIInChI=1S/C68H78O11/c1-7-10-11-12-13-14-19-42-76-63-39-36-58(54-32-30-53(31-33-54)57-25-24-49(4)64(47-57)73-6)48-65(63)79-68(72)60-46-56(35-38-62(60)75-41-21-16-18-23-44-78-67(71)9-3)52-28-26-51(27-29-52)55-34-37-61(59(45-55)50(5)69)74-40-20-15-17-22-43-77-66(70)8-2/h8-9,24-39,45-48H,2-3,7,10-23,40-44H2,1,4-6H3
InChIKeyXERKSNNKMIYBQS-UHFFFAOYSA-N
XLogP16.56
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.36
LogP ≤ 516.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
CID 102588273
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
6-[4-[3-methoxy-4-[2-(2-methylpropoxy)ethoxy]phenyl]phenoxy]hexyl prop-2-enoate
CID 138636641
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789
[4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate
CID 122365441
[4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 170546219
[4-[4-[3-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 118579779
[2-methyl-4-[(4-octoxyphenoxy)methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 170546208
[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-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971

Frequently Asked Questions

What is the IUPAC name of [5-[4-(3-methoxy-4-methylphenyl)phenyl]-2-nonoxyphenyl] 5-[4-[3-acetyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-2-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [5-[4-(3-methoxy-4-methylphenyl)phenyl]-2-nonoxyphenyl] 5-[4-[3-acetyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-2-(6-prop-2-enoyloxyhexoxy)benzoate (CID 21363155) is [5-[4-(3-methoxy-4-methylphenyl)phenyl]-2-nonoxyphenyl] 5-[4-[3-acetyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-2-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [5-[4-(3-methoxy-4-methylphenyl)phenyl]-2-nonoxyphenyl] 5-[4-[3-acetyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-2-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [5-[4-(3-methoxy-4-methylphenyl)phenyl]-2-nonoxyphenyl] 5-[4-[3-acetyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-2-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCOC(=O)C=C)c(C(=O)Oc4cc(-c5ccc(-c6ccc(C)c(OC)c6)cc5)ccc4OCCCCCCCCC)c3)cc2)cc1C(C)=O.
What is the InChIKey of [5-[4-(3-methoxy-4-methylphenyl)phenyl]-2-nonoxyphenyl] 5-[4-[3-acetyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-2-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is XERKSNNKMIYBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H78O11/c1-7-10-11-12-13-14-19-42-76-63-39-36-58(54-32-30-53(31-33-54)57-25-24-49(4)64(47-57)73-6)48-65(63)79-68(72)60-46-56(35-38-62(60)75-41-21-16-18-23-44-78-67(71)9-3)52-28-26-51(27-29-52)55-34-37-61(59(45-55)50(5)69)74-40-20-15-17-22-43-77-66(70)8-2/h8-9,24-39,45-48H,2-3,7,10-23,40-44H2,1,4-6H3.
What are the key properties of [5-[4-(3-methoxy-4-methylphenyl)phenyl]-2-nonoxyphenyl] 5-[4-[3-acetyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-2-(6-prop-2-enoyloxyhexoxy)benzoate?
[5-[4-(3-methoxy-4-methylphenyl)phenyl]-2-nonoxyphenyl] 5-[4-[3-acetyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-2-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 1071.36 g/mol, XLogP of 16.56, 35 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(3-methoxy-4-methylphenyl)phenyl]-2-nonoxyphenyl] 5-[4-[3-acetyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-2-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 21363155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).