[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]phenyl] 2-methylpropanoate

C31H28O8 — CID 146245833

IUPAC[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]phenyl] 2-methylpropanoate
SMILESC=CC(=O)Oc1ccc(CCC(=O)Oc2ccc(-c3ccc(OC(=O)C(C)C)cc3)cc2)cc1OC(=O)C=C
InChIInChI=1S/C31H28O8/c1-5-28(32)38-26-17-7-21(19-27(26)39-29(33)6-2)8-18-30(34)36-24-13-9-22(10-14-24)23-11-15-25(16-12-23)37-31(35)20(3)4/h5-7,9-17,19-20H,1-2,8,18H2,3-4H3
InChIKeyYUTVVLCPYBYJQH-UHFFFAOYSA-N
MW528.56 g/mol
LogP5.64
Rot. Bonds11

About [4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]phenyl] 2-methylpropanoate

[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]phenyl] 2-methylpropanoate (PubChem CID 146245833) has the molecular formula C31H28O8 and a molecular weight of 528.56 g/mol. Its IUPAC name is [4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]phenyl] 2-methylpropanoate
PubChem CID146245833
Molecular FormulaC31H28O8
Molecular Weight528.56 g/mol
Exact Mass528.18
IUPAC Name[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]phenyl] 2-methylpropanoate
SMILESC=CC(=O)Oc1ccc(CCC(=O)Oc2ccc(-c3ccc(OC(=O)C(C)C)cc3)cc2)cc1OC(=O)C=C
InChIInChI=1S/C31H28O8/c1-5-28(32)38-26-17-7-21(19-27(26)39-29(33)6-2)8-18-30(34)36-24-13-9-22(10-14-24)23-11-15-25(16-12-23)37-31(35)20(3)4/h5-7,9-17,19-20H,1-2,8,18H2,3-4H3
InChIKeyYUTVVLCPYBYJQH-UHFFFAOYSA-N
XLogP5.64
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 118680428
[2-fluoro-4-(4-methoxyphenyl)phenyl] 3-[3,4-di(prop-2-enoyloxy)phenyl]propanoate
CID 134467370
[4-[4-[3-[3-buta-1,3-dien-2-yloxy-4-(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylpropanoate
CID 126621373
[4-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 126611178
[4-[4-[2-[3,4-di(prop-2-enoyloxy)phenyl]ethoxymethyl]phenyl]phenyl] prop-2-enoate
CID 129065344
[4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 118458206
[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
[4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate
CID 134168478
[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-prop-2-enoyloxyphenyl)phenyl] 2-methylbutanoate
CID 22976556
2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate
CID 121338809
[4-[3,4-di(prop-2-enoyloxy)benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate;[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate;[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]-3-methoxyphenyl]phenyl] 2-methylprop-2-enoate;[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]-3-propanoyloxyphenyl]phenyl] 2-methylprop-2-enoate;[4-[3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenoxy]-3-oxopropyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl] 3-[3,4-di(prop-2-enoyloxy)phenyl]propanoate;2-(4-prop-2-enoyloxyphenyl)ethyl 4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoate;[4-(4-prop-2-enoyloxyphenyl)phenyl] 4-prop-2-enoyloxybenzoate
CID 159521697

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]phenyl] 2-methylpropanoate?
The IUPAC name of [4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]phenyl] 2-methylpropanoate (CID 146245833) is [4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]phenyl] 2-methylpropanoate is C=CC(=O)Oc1ccc(CCC(=O)Oc2ccc(-c3ccc(OC(=O)C(C)C)cc3)cc2)cc1OC(=O)C=C.
What is the InChIKey of [4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]phenyl] 2-methylpropanoate?
The InChIKey is YUTVVLCPYBYJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O8/c1-5-28(32)38-26-17-7-21(19-27(26)39-29(33)6-2)8-18-30(34)36-24-13-9-22(10-14-24)23-11-15-25(16-12-23)37-31(35)20(3)4/h5-7,9-17,19-20H,1-2,8,18H2,3-4H3.
What are the key properties of [4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]phenyl] 2-methylpropanoate?
[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]phenyl] 2-methylpropanoate has a molecular weight of 528.56 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 146245833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).