(3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate

C42H48O9 — CID 89384925

IUPAC(3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(-c3ccc(C(=O)OCCC(C)COC(=O)C=C)cc3)cc2)cc1C
InChIInChI=1S/C42H48O9/c1-5-39(43)48-27-12-10-8-7-9-11-26-47-38-23-13-33(29-32(38)4)14-24-41(45)51-37-21-19-35(20-22-37)34-15-17-36(18-16-34)42(46)49-28-25-31(3)30-50-40(44)6-2/h5-6,13-24,29,31H,1-2,7-12,25-28,30H2,3-4H3/b24-14+
InChIKeyKPHVGBDGTHLPKO-ZVHZXABRSA-N
MW696.84 g/mol
LogP8.64
Rot. Bonds22

About (3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate

(3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate (PubChem CID 89384925) has the molecular formula C42H48O9 and a molecular weight of 696.84 g/mol. Its IUPAC name is (3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate.

Molecular Properties

Compound Name(3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate
PubChem CID89384925
Molecular FormulaC42H48O9
Molecular Weight696.84 g/mol
Exact Mass696.33
IUPAC Name(3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(-c3ccc(C(=O)OCCC(C)COC(=O)C=C)cc3)cc2)cc1C
InChIInChI=1S/C42H48O9/c1-5-39(43)48-27-12-10-8-7-9-11-26-47-38-23-13-33(29-32(38)4)14-24-41(45)51-37-21-19-35(20-22-37)34-15-17-36(18-16-34)42(46)49-28-25-31(3)30-50-40(44)6-2/h5-6,13-24,29,31H,1-2,7-12,25-28,30H2,3-4H3/b24-14+
InChIKeyKPHVGBDGTHLPKO-ZVHZXABRSA-N
XLogP8.64
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.84
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 59734899
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate
CID 154624924
[4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 158835098
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
2-methylbutyl 4-[4-[12-[2-methyl-4-[[4-[[3-methyl-4-[12-[4-[4-(2-methylbutoxycarbonyl)phenyl]phenoxy]dodecoxy]phenyl]methylideneamino]phenyl]iminomethyl]phenoxy]dodecoxy]phenyl]benzoate
CID 101490272
3-[4-[4-[(E)-3-(3-methyl-4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenyl]phenoxy]propyl prop-2-enoate
CID 155241932
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-phenylbenzoate
CID 118880201
[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-(4-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate?
The IUPAC name of (3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate (CID 89384925) is (3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate.
What is the SMILES notation for (3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate?
The canonical SMILES for (3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate is C=CC(=O)OCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(-c3ccc(C(=O)OCCC(C)COC(=O)C=C)cc3)cc2)cc1C.
What is the InChIKey of (3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate?
The InChIKey is KPHVGBDGTHLPKO-ZVHZXABRSA-N. The full InChI is InChI=1S/C42H48O9/c1-5-39(43)48-27-12-10-8-7-9-11-26-47-38-23-13-33(29-32(38)4)14-24-41(45)51-37-21-19-35(20-22-37)34-15-17-36(18-16-34)42(46)49-28-25-31(3)30-50-40(44)6-2/h5-6,13-24,29,31H,1-2,7-12,25-28,30H2,3-4H3/b24-14+.
What are the key properties of (3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate?
(3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate has a molecular weight of 696.84 g/mol, XLogP of 8.64, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate is sourced from PubChem (CID 89384925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).