[4-[4-(2-oxobut-3-enoxy)-2-propanoyloxyphenyl]phenyl] 3-[3,5-bis(ethenoxy)phenyl]propanoate

C32H30O8 — CID 121310180

IUPAC[4-[4-(2-oxobut-3-enoxy)-2-propanoyloxyphenyl]phenyl] 3-[3,5-bis(ethenoxy)phenyl]propanoate
SMILESC=COc1cc(CCC(=O)Oc2ccc(-c3ccc(OCC(=O)C=C)cc3OC(=O)CC)cc2)cc(OC=C)c1
InChIInChI=1S/C32H30O8/c1-5-24(33)21-38-26-14-15-29(30(20-26)40-31(34)6-2)23-10-12-25(13-11-23)39-32(35)16-9-22-17-27(36-7-3)19-28(18-22)37-8-4/h5,7-8,10-15,17-20H,1,3-4,6,9,16,21H2,2H3
InChIKeyWQMLYDWRIKXBHU-UHFFFAOYSA-N
MW542.58 g/mol
LogP6.39
Rot. Bonds15

About [4-[4-(2-oxobut-3-enoxy)-2-propanoyloxyphenyl]phenyl] 3-[3,5-bis(ethenoxy)phenyl]propanoate

[4-[4-(2-oxobut-3-enoxy)-2-propanoyloxyphenyl]phenyl] 3-[3,5-bis(ethenoxy)phenyl]propanoate (PubChem CID 121310180) has the molecular formula C32H30O8 and a molecular weight of 542.58 g/mol. Its IUPAC name is [4-[4-(2-oxobut-3-enoxy)-2-propanoyloxyphenyl]phenyl] 3-[3,5-bis(ethenoxy)phenyl]propanoate.

Molecular Properties

Compound Name[4-[4-(2-oxobut-3-enoxy)-2-propanoyloxyphenyl]phenyl] 3-[3,5-bis(ethenoxy)phenyl]propanoate
PubChem CID121310180
Molecular FormulaC32H30O8
Molecular Weight542.58 g/mol
Exact Mass542.19
IUPAC Name[4-[4-(2-oxobut-3-enoxy)-2-propanoyloxyphenyl]phenyl] 3-[3,5-bis(ethenoxy)phenyl]propanoate
SMILESC=COc1cc(CCC(=O)Oc2ccc(-c3ccc(OCC(=O)C=C)cc3OC(=O)CC)cc2)cc(OC=C)c1
InChIInChI=1S/C32H30O8/c1-5-24(33)21-38-26-14-15-29(30(20-26)40-31(34)6-2)23-10-12-25(13-11-23)39-32(35)16-9-22-17-27(36-7-3)19-28(18-22)37-8-4/h5,7-8,10-15,17-20H,1,3-4,6,9,16,21H2,2H3
InChIKeyWQMLYDWRIKXBHU-UHFFFAOYSA-N
XLogP6.39
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[3-[4-(2-oxobut-3-enoxy)phenyl]propanoyloxy]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 58370813
2-[3,4-bis(ethenoxy)phenyl]ethyl 4-(4-ethenoxyphenyl)benzoate;[6-[4-[2-[3,4-bis(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl] 2-methylprop-2-enoate;[4-[6-[4-[3-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]phenyl]naphthalen-2-yl]phenyl] 2-methylprop-2-enoate;[4-[6-[2-[3,4-di(prop-2-enoyloxy)phenoxy]ethoxy]naphthalen-2-yl]-3-methoxyphenyl] 2-methylprop-2-enoate;[4-[(E)-3-[4-[4-[2-[3,4-di(prop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2-methylprop-2-enoate;[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]-3-fluorophenyl] 2-methylprop-2-enoate;[4-[4-(2-oxobut-3-enoxy)-2-propanoyloxyphenyl]phenyl] 3-[3,5-bis(ethenoxy)phenyl]propanoate
CID 158781528
[4-[2,3-difluoro-4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl]phenyl] 3-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]propanoate
CID 121338790
[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]phenyl] 2-methylpropanoate
CID 146245833
[4-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 126611178
[4-[3-[4-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]phenyl]propanoyloxy]phenoxy]methyl 2-methylprop-2-enoate;[4-[3-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]propanoyloxy]phenyl]methyl 2-methylprop-2-enoate;[4-[3-[4-[4-(2-oxobut-3-enoxy)phenyl]phenyl]propanoyloxy]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 3-[4-[4-(2-oxobut-3-enoxy)phenyl]phenyl]propanoate;[4-(prop-2-enoyloxymethyl)phenyl] 3-[4-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]phenyl]propanoate;[4-(prop-2-enoyloxymethyl)phenyl] 3-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]propanoate;[4-(prop-2-enoyloxymethyl)phenyl] 3-[4-[4-(2-oxobut-3-enyl)phenyl]phenyl]propanoate
CID 162010272
[4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate
CID 155670242
[2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 118680428
[4-[2-fluoro-4-[4-[3-[4-(2-formylprop-2-enoxy)-3-prop-2-enoyloxyphenyl]propanoyloxy]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 129172169
6-(3,5-diethoxyphenyl)hex-1-en-3-one
CID 21485608
[4-[2-[3,5-di(prop-2-enoyloxy)phenyl]ethyl]phenyl] prop-2-enoate
CID 126633239
[4-[5-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl] 3-(4-methylphenyl)propanoate
CID 160680438

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-oxobut-3-enoxy)-2-propanoyloxyphenyl]phenyl] 3-[3,5-bis(ethenoxy)phenyl]propanoate?
The IUPAC name of [4-[4-(2-oxobut-3-enoxy)-2-propanoyloxyphenyl]phenyl] 3-[3,5-bis(ethenoxy)phenyl]propanoate (CID 121310180) is [4-[4-(2-oxobut-3-enoxy)-2-propanoyloxyphenyl]phenyl] 3-[3,5-bis(ethenoxy)phenyl]propanoate.
What is the SMILES notation for [4-[4-(2-oxobut-3-enoxy)-2-propanoyloxyphenyl]phenyl] 3-[3,5-bis(ethenoxy)phenyl]propanoate?
The canonical SMILES for [4-[4-(2-oxobut-3-enoxy)-2-propanoyloxyphenyl]phenyl] 3-[3,5-bis(ethenoxy)phenyl]propanoate is C=COc1cc(CCC(=O)Oc2ccc(-c3ccc(OCC(=O)C=C)cc3OC(=O)CC)cc2)cc(OC=C)c1.
What is the InChIKey of [4-[4-(2-oxobut-3-enoxy)-2-propanoyloxyphenyl]phenyl] 3-[3,5-bis(ethenoxy)phenyl]propanoate?
The InChIKey is WQMLYDWRIKXBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O8/c1-5-24(33)21-38-26-14-15-29(30(20-26)40-31(34)6-2)23-10-12-25(13-11-23)39-32(35)16-9-22-17-27(36-7-3)19-28(18-22)37-8-4/h5,7-8,10-15,17-20H,1,3-4,6,9,16,21H2,2H3.
What are the key properties of [4-[4-(2-oxobut-3-enoxy)-2-propanoyloxyphenyl]phenyl] 3-[3,5-bis(ethenoxy)phenyl]propanoate?
[4-[4-(2-oxobut-3-enoxy)-2-propanoyloxyphenyl]phenyl] 3-[3,5-bis(ethenoxy)phenyl]propanoate has a molecular weight of 542.58 g/mol, XLogP of 6.39, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-oxobut-3-enoxy)-2-propanoyloxyphenyl]phenyl] 3-[3,5-bis(ethenoxy)phenyl]propanoate is sourced from PubChem (CID 121310180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).