[4-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate

C37H28F2O8 — CID 126611178

IUPAC[4-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(CCC(=O)Oc2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)c(F)c3F)cc2)cc1OC(=O)C=C
InChIInChI=1S/C37H28F2O8/c1-5-32(40)46-30-19-7-23(21-31(30)47-33(41)6-2)8-20-34(42)44-26-13-9-24(10-14-26)28-17-18-29(36(39)35(28)38)25-11-15-27(16-12-25)45-37(43)22(3)4/h5-7,9-19,21H,1-3,8,20H2,4H3
InChIKeyURGXLMGJVHLWBN-UHFFFAOYSA-N
MW638.62 g/mol
LogP7.50
Rot. Bonds12

About [4-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 126611178) has the molecular formula C37H28F2O8 and a molecular weight of 638.62 g/mol. Its IUPAC name is [4-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
PubChem CID126611178
Molecular FormulaC37H28F2O8
Molecular Weight638.62 g/mol
Exact Mass638.18
IUPAC Name[4-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(CCC(=O)Oc2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)c(F)c3F)cc2)cc1OC(=O)C=C
InChIInChI=1S/C37H28F2O8/c1-5-32(40)46-30-19-7-23(21-31(30)47-33(41)6-2)8-20-34(42)44-26-13-9-24(10-14-26)28-17-18-29(36(39)35(28)38)25-11-15-27(16-12-25)45-37(43)22(3)4/h5-7,9-19,21H,1-3,8,20H2,4H3
InChIKeyURGXLMGJVHLWBN-UHFFFAOYSA-N
XLogP7.50
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.62
LogP ≤ 57.50
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
[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-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 118458206
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 130280856
[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]phenyl] 2-methylpropanoate
CID 146245833
[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-[4-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-methylprop-2-enoate
CID 118975493
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118975632
[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-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 122660267
[4-[4-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219900

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate (CID 126611178) is [4-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(CCC(=O)Oc2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)c(F)c3F)cc2)cc1OC(=O)C=C.
What is the InChIKey of [4-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is URGXLMGJVHLWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F2O8/c1-5-32(40)46-30-19-7-23(21-31(30)47-33(41)6-2)8-20-34(42)44-26-13-9-24(10-14-26)28-17-18-29(36(39)35(28)38)25-11-15-27(16-12-25)45-37(43)22(3)4/h5-7,9-19,21H,1-3,8,20H2,4H3.
What are the key properties of [4-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate?
[4-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 638.62 g/mol, XLogP of 7.50, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]propanoyloxy]phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 126611178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).