[3-(1-hydroxyprop-2-enoxy)-5-prop-2-enoyloxyphenyl] (E)-3-[3,5-di(prop-2-enoyloxy)phenyl]but-2-enoate

C28H24O10 — CID 130281799

IUPAC[3-(1-hydroxyprop-2-enoxy)-5-prop-2-enoyloxyphenyl] (E)-3-[3,5-di(prop-2-enoyloxy)phenyl]but-2-enoate
SMILESC=CC(=O)Oc1cc(OC(=O)/C=C(\C)c2cc(OC(=O)C=C)cc(OC(=O)C=C)c2)cc(OC(O)C=C)c1
InChIInChI=1S/C28H24O10/c1-6-24(29)34-19-11-18(12-20(13-19)35-25(30)7-2)17(5)10-28(33)38-23-15-21(36-26(31)8-3)14-22(16-23)37-27(32)9-4/h6-16,26,31H,1-4H2,5H3/b17-10+
InChIKeySWDPJJNCHQEIST-LICLKQGHSA-N
MW520.49 g/mol
LogP3.85
Rot. Bonds12

About [3-(1-hydroxyprop-2-enoxy)-5-prop-2-enoyloxyphenyl] (E)-3-[3,5-di(prop-2-enoyloxy)phenyl]but-2-enoate

[3-(1-hydroxyprop-2-enoxy)-5-prop-2-enoyloxyphenyl] (E)-3-[3,5-di(prop-2-enoyloxy)phenyl]but-2-enoate (PubChem CID 130281799) has the molecular formula C28H24O10 and a molecular weight of 520.49 g/mol. Its IUPAC name is [3-(1-hydroxyprop-2-enoxy)-5-prop-2-enoyloxyphenyl] (E)-3-[3,5-di(prop-2-enoyloxy)phenyl]but-2-enoate.

Molecular Properties

Compound Name[3-(1-hydroxyprop-2-enoxy)-5-prop-2-enoyloxyphenyl] (E)-3-[3,5-di(prop-2-enoyloxy)phenyl]but-2-enoate
PubChem CID130281799
Molecular FormulaC28H24O10
Molecular Weight520.49 g/mol
Exact Mass520.14
IUPAC Name[3-(1-hydroxyprop-2-enoxy)-5-prop-2-enoyloxyphenyl] (E)-3-[3,5-di(prop-2-enoyloxy)phenyl]but-2-enoate
SMILESC=CC(=O)Oc1cc(OC(=O)/C=C(\C)c2cc(OC(=O)C=C)cc(OC(=O)C=C)c2)cc(OC(O)C=C)c1
InChIInChI=1S/C28H24O10/c1-6-24(29)34-19-11-18(12-20(13-19)35-25(30)7-2)17(5)10-28(33)38-23-15-21(36-26(31)8-3)14-22(16-23)37-27(32)9-4/h6-16,26,31H,1-4H2,5H3/b17-10+
InChIKeySWDPJJNCHQEIST-LICLKQGHSA-N
XLogP3.85
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

[3-(1-hydroxyprop-2-enoxy)-5-[5-(methylcarbamoyloxy)pentyl]phenyl] prop-2-enoate
CID 146374359
[7-(1-hydroxyprop-2-enoxy)phenanthren-2-yl] acetate
CID 123606446
ethane;propyl 3,5-di(prop-2-enoyloxy)benzoate
CID 155571960
(3,5-ditert-butylphenyl) prop-2-enoate
CID 46835728
[4-[2,3-difluoro-4-(1-hydroxyprop-2-enoxy)phenyl]-3-fluorophenyl] prop-2-enoate
CID 126518140
1-ethoxyethyl 3-hydroxy-5-prop-2-enoyloxybenzoate
CID 150298337
[3,5-dichloro-4-(2,6-dichloro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 70544531
[4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate
CID 72521598
[3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate
CID 91692780
(3,4,5-trimethoxyphenyl) prop-2-enoate
CID 100954582
[3-[3-(1-hydroxyprop-2-enoxymethyl)-5-(prop-2-enoyloxymethyl)phenyl]-5-(prop-2-enoyloxymethyl)phenyl]methyl prop-2-enoate
CID 130280727
[4-[2-[3,5-di(prop-2-enoyloxy)phenyl]ethyl]phenyl] prop-2-enoate
CID 126633239

Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxyprop-2-enoxy)-5-prop-2-enoyloxyphenyl] (E)-3-[3,5-di(prop-2-enoyloxy)phenyl]but-2-enoate?
The IUPAC name of [3-(1-hydroxyprop-2-enoxy)-5-prop-2-enoyloxyphenyl] (E)-3-[3,5-di(prop-2-enoyloxy)phenyl]but-2-enoate (CID 130281799) is [3-(1-hydroxyprop-2-enoxy)-5-prop-2-enoyloxyphenyl] (E)-3-[3,5-di(prop-2-enoyloxy)phenyl]but-2-enoate.
What is the SMILES notation for [3-(1-hydroxyprop-2-enoxy)-5-prop-2-enoyloxyphenyl] (E)-3-[3,5-di(prop-2-enoyloxy)phenyl]but-2-enoate?
The canonical SMILES for [3-(1-hydroxyprop-2-enoxy)-5-prop-2-enoyloxyphenyl] (E)-3-[3,5-di(prop-2-enoyloxy)phenyl]but-2-enoate is C=CC(=O)Oc1cc(OC(=O)/C=C(\C)c2cc(OC(=O)C=C)cc(OC(=O)C=C)c2)cc(OC(O)C=C)c1.
What is the InChIKey of [3-(1-hydroxyprop-2-enoxy)-5-prop-2-enoyloxyphenyl] (E)-3-[3,5-di(prop-2-enoyloxy)phenyl]but-2-enoate?
The InChIKey is SWDPJJNCHQEIST-LICLKQGHSA-N. The full InChI is InChI=1S/C28H24O10/c1-6-24(29)34-19-11-18(12-20(13-19)35-25(30)7-2)17(5)10-28(33)38-23-15-21(36-26(31)8-3)14-22(16-23)37-27(32)9-4/h6-16,26,31H,1-4H2,5H3/b17-10+.
What are the key properties of [3-(1-hydroxyprop-2-enoxy)-5-prop-2-enoyloxyphenyl] (E)-3-[3,5-di(prop-2-enoyloxy)phenyl]but-2-enoate?
[3-(1-hydroxyprop-2-enoxy)-5-prop-2-enoyloxyphenyl] (E)-3-[3,5-di(prop-2-enoyloxy)phenyl]but-2-enoate has a molecular weight of 520.49 g/mol, XLogP of 3.85, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxyprop-2-enoxy)-5-prop-2-enoyloxyphenyl] (E)-3-[3,5-di(prop-2-enoyloxy)phenyl]but-2-enoate is sourced from PubChem (CID 130281799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).