[3,4-bis(prop-2-enoyloxymethoxy)phenyl] 3-[4-(2-oxobut-3-enyl)phenyl]prop-2-ynoate

C27H22O9 — CID 134170130

IUPAC[3,4-bis(prop-2-enoyloxymethoxy)phenyl] 3-[4-(2-oxobut-3-enyl)phenyl]prop-2-ynoate
SMILESC=CC(=O)Cc1ccc(C#CC(=O)Oc2ccc(OCOC(=O)C=C)c(OCOC(=O)C=C)c2)cc1
InChIInChI=1S/C27H22O9/c1-4-21(28)15-20-9-7-19(8-10-20)11-14-27(31)36-22-12-13-23(32-17-34-25(29)5-2)24(16-22)33-18-35-26(30)6-3/h4-10,12-13,16H,1-3,15,17-18H2
InChIKeyGDQCFHVAYVINQA-UHFFFAOYSA-N
MW490.46 g/mol
LogP3.07
Rot. Bonds12

About [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 3-[4-(2-oxobut-3-enyl)phenyl]prop-2-ynoate

[3,4-bis(prop-2-enoyloxymethoxy)phenyl] 3-[4-(2-oxobut-3-enyl)phenyl]prop-2-ynoate (PubChem CID 134170130) has the molecular formula C27H22O9 and a molecular weight of 490.46 g/mol. Its IUPAC name is [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 3-[4-(2-oxobut-3-enyl)phenyl]prop-2-ynoate.

Molecular Properties

Compound Name[3,4-bis(prop-2-enoyloxymethoxy)phenyl] 3-[4-(2-oxobut-3-enyl)phenyl]prop-2-ynoate
PubChem CID134170130
Molecular FormulaC27H22O9
Molecular Weight490.46 g/mol
Exact Mass490.13
IUPAC Name[3,4-bis(prop-2-enoyloxymethoxy)phenyl] 3-[4-(2-oxobut-3-enyl)phenyl]prop-2-ynoate
SMILESC=CC(=O)Cc1ccc(C#CC(=O)Oc2ccc(OCOC(=O)C=C)c(OCOC(=O)C=C)c2)cc1
InChIInChI=1S/C27H22O9/c1-4-21(28)15-20-9-7-19(8-10-20)11-14-27(31)36-22-12-13-23(32-17-34-25(29)5-2)24(16-22)33-18-35-26(30)6-3/h4-10,12-13,16H,1-3,15,17-18H2
InChIKeyGDQCFHVAYVINQA-UHFFFAOYSA-N
XLogP3.07
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

1-[4-[2-[4-(2-oxobut-3-enyl)phenyl]ethynyl]phenyl]but-3-en-2-one
CID 58771538
[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 88975182
[4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate
CID 134168478
methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate
CID 157445975
2-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 121338791
[4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate
CID 59273684
[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(prop-2-enoyloxymethoxy)benzoate
CID 90268522
(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 126651896
[3-methyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethyl)phenyl]propanoate
CID 59222169
[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]phenoxy]methyl prop-2-enoate;methane
CID 158221580
[3-(difluoromethyl)-4-[3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate
CID 21036055
prop-2-enoyloxymethyl (E)-3-[4-[[4-(4-oxohex-5-en-1-ynyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 58471716

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 3-[4-(2-oxobut-3-enyl)phenyl]prop-2-ynoate?
The IUPAC name of [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 3-[4-(2-oxobut-3-enyl)phenyl]prop-2-ynoate (CID 134170130) is [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 3-[4-(2-oxobut-3-enyl)phenyl]prop-2-ynoate.
What is the SMILES notation for [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 3-[4-(2-oxobut-3-enyl)phenyl]prop-2-ynoate?
The canonical SMILES for [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 3-[4-(2-oxobut-3-enyl)phenyl]prop-2-ynoate is C=CC(=O)Cc1ccc(C#CC(=O)Oc2ccc(OCOC(=O)C=C)c(OCOC(=O)C=C)c2)cc1.
What is the InChIKey of [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 3-[4-(2-oxobut-3-enyl)phenyl]prop-2-ynoate?
The InChIKey is GDQCFHVAYVINQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O9/c1-4-21(28)15-20-9-7-19(8-10-20)11-14-27(31)36-22-12-13-23(32-17-34-25(29)5-2)24(16-22)33-18-35-26(30)6-3/h4-10,12-13,16H,1-3,15,17-18H2.
What are the key properties of [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 3-[4-(2-oxobut-3-enyl)phenyl]prop-2-ynoate?
[3,4-bis(prop-2-enoyloxymethoxy)phenyl] 3-[4-(2-oxobut-3-enyl)phenyl]prop-2-ynoate has a molecular weight of 490.46 g/mol, XLogP of 3.07, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(prop-2-enoyloxymethoxy)phenyl] 3-[4-(2-oxobut-3-enyl)phenyl]prop-2-ynoate is sourced from PubChem (CID 134170130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).