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

C26H24O6 — CID 163941660

IUPAC[4-[2-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]ethynyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C#Cc2ccc(OC(O)C(=C)C)cc2)cc1OC(=O)C(=C)C
InChIInChI=1S/C26H24O6/c1-16(2)24(27)30-21-12-9-19(10-13-21)7-8-20-11-14-22(31-25(28)17(3)4)23(15-20)32-26(29)18(5)6/h9-15,24,27H,1,3,5H2,2,4,6H3
InChIKeyRRMYSAIJSCIRNQ-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.32
Rot. Bonds7

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

[4-[2-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]ethynyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (PubChem CID 163941660) has the molecular formula C26H24O6 and a molecular weight of 432.47 g/mol. Its IUPAC name is [4-[2-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]ethynyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]ethynyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
PubChem CID163941660
Molecular FormulaC26H24O6
Molecular Weight432.47 g/mol
Exact Mass432.16
IUPAC Name[4-[2-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]ethynyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C#Cc2ccc(OC(O)C(=C)C)cc2)cc1OC(=O)C(=C)C
InChIInChI=1S/C26H24O6/c1-16(2)24(27)30-21-12-9-19(10-13-21)7-8-20-11-14-22(31-25(28)17(3)4)23(15-20)32-26(29)18(5)6/h9-15,24,27H,1,3,5H2,2,4,6H3
InChIKeyRRMYSAIJSCIRNQ-UHFFFAOYSA-N
XLogP4.32
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[2-[3,5-bis(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605672
[4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,5-dimethylphenyl]phenyl] 2-methylprop-2-enoate
CID 135133350
[5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605589
4-[7-(1-hydroxy-2-methylprop-2-enoxy)phenanthren-2-yl]but-3-ynyl 2-methylprop-2-enoate
CID 123158017
[2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605532
[4-[2-[4-[2-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605588
[4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 126748286
[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-prop-2-enoyloxyphenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605590
[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
[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[(E)-3-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate
CID 130281894
[4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-(2-methylprop-2-enoyloxy)phenyl]-2-methylsulfanylphenyl]phenyl] 2-methylprop-2-enoate
CID 166651116

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]ethynyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[2-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]ethynyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (CID 163941660) is [4-[2-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]ethynyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]ethynyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]ethynyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C#Cc2ccc(OC(O)C(=C)C)cc2)cc1OC(=O)C(=C)C.
What is the InChIKey of [4-[2-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]ethynyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The InChIKey is RRMYSAIJSCIRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O6/c1-16(2)24(27)30-21-12-9-19(10-13-21)7-8-20-11-14-22(31-25(28)17(3)4)23(15-20)32-26(29)18(5)6/h9-15,24,27H,1,3,5H2,2,4,6H3.
What are the key properties of [4-[2-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]ethynyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
[4-[2-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]ethynyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate has a molecular weight of 432.47 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]ethynyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 163941660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).