[4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-(2-methylprop-2-enoyloxy)phenyl]-2-methylsulfanylphenyl]phenyl] 2-methylprop-2-enoate

C31H30O6S — CID 166651116

IUPAC[4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-(2-methylprop-2-enoyloxy)phenyl]-2-methylsulfanylphenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(O)C(=C)C)cc3OC(=O)C(=C)C)cc2SC)cc1
InChIInChI=1S/C31H30O6S/c1-18(2)29(32)35-23-11-8-21(9-12-23)26-14-10-22(16-28(26)38-7)25-15-13-24(36-30(33)19(3)4)17-27(25)37-31(34)20(5)6/h8-17,30,33H,1,3,5H2,2,4,6-7H3
InChIKeyCTYADEUUTJNUGY-UHFFFAOYSA-N
MW530.64 g/mol
LogP6.98
Rot. Bonds10

About [4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-(2-methylprop-2-enoyloxy)phenyl]-2-methylsulfanylphenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-(2-methylprop-2-enoyloxy)phenyl]-2-methylsulfanylphenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 166651116) has the molecular formula C31H30O6S and a molecular weight of 530.64 g/mol. Its IUPAC name is [4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-(2-methylprop-2-enoyloxy)phenyl]-2-methylsulfanylphenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-(2-methylprop-2-enoyloxy)phenyl]-2-methylsulfanylphenyl]phenyl] 2-methylprop-2-enoate
PubChem CID166651116
Molecular FormulaC31H30O6S
Molecular Weight530.64 g/mol
Exact Mass530.18
IUPAC Name[4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-(2-methylprop-2-enoyloxy)phenyl]-2-methylsulfanylphenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(O)C(=C)C)cc3OC(=O)C(=C)C)cc2SC)cc1
InChIInChI=1S/C31H30O6S/c1-18(2)29(32)35-23-11-8-21(9-12-23)26-14-10-22(16-28(26)38-7)25-15-13-24(36-30(33)19(3)4)17-27(25)37-31(34)20(5)6/h8-17,30,33H,1,3,5H2,2,4,6-7H3
InChIKeyCTYADEUUTJNUGY-UHFFFAOYSA-N
XLogP6.98
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[2-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 126595774
[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate
CID 170273714
[4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,5-dimethylphenyl]phenyl] 2-methylprop-2-enoate
CID 135133350
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylsulfanylphenyl] 2-methylprop-2-enoate
CID 160908180
[4-[4-[2-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605929
[2-[4-(2-methylprop-2-enoyloxy)phenyl]-5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylpropanoate
CID 144772065
[2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate
CID 118907377
[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-methylprop-2-enoate
CID 118975493
[4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 135266625
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118975632
[4-[2-[4-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]ethenyl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 123832277
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 130280856

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-(2-methylprop-2-enoyloxy)phenyl]-2-methylsulfanylphenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-(2-methylprop-2-enoyloxy)phenyl]-2-methylsulfanylphenyl]phenyl] 2-methylprop-2-enoate (CID 166651116) is [4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-(2-methylprop-2-enoyloxy)phenyl]-2-methylsulfanylphenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-(2-methylprop-2-enoyloxy)phenyl]-2-methylsulfanylphenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-(2-methylprop-2-enoyloxy)phenyl]-2-methylsulfanylphenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(O)C(=C)C)cc3OC(=O)C(=C)C)cc2SC)cc1.
What is the InChIKey of [4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-(2-methylprop-2-enoyloxy)phenyl]-2-methylsulfanylphenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is CTYADEUUTJNUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O6S/c1-18(2)29(32)35-23-11-8-21(9-12-23)26-14-10-22(16-28(26)38-7)25-15-13-24(36-30(33)19(3)4)17-27(25)37-31(34)20(5)6/h8-17,30,33H,1,3,5H2,2,4,6-7H3.
What are the key properties of [4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-(2-methylprop-2-enoyloxy)phenyl]-2-methylsulfanylphenyl]phenyl] 2-methylprop-2-enoate?
[4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-(2-methylprop-2-enoyloxy)phenyl]-2-methylsulfanylphenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 530.64 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-(2-methylprop-2-enoyloxy)phenyl]-2-methylsulfanylphenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 166651116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).