[4-[2-(3,4-dihydroxyphenoxy)-2-oxoethoxy]phenyl] 2-methylprop-2-enoate;[4-(3,4-dihydroxyphenoxy)phenyl] 2-methylprop-2-enoate;(3,4-dihydroxyphenyl) 2-(4-ethenylphenoxy)acetate

C50H44O17 — CID 159783516

IUPAC[4-[2-(3,4-dihydroxyphenoxy)-2-oxoethoxy]phenyl] 2-methylprop-2-enoate;[4-(3,4-dihydroxyphenoxy)phenyl] 2-methylprop-2-enoate;(3,4-dihydroxyphenyl) 2-(4-ethenylphenoxy)acetate
SMILESC=C(C)C(=O)Oc1ccc(OCC(=O)Oc2ccc(O)c(O)c2)cc1.C=C(C)C(=O)Oc1ccc(Oc2ccc(O)c(O)c2)cc1.C=Cc1ccc(OCC(=O)Oc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C18H16O7.2C16H14O5/c1-11(2)18(22)25-13-5-3-12(4-6-13)23-10-17(21)24-14-7-8-15(19)16(20)9-14;1-10(2)16(19)21-12-5-3-11(4-6-12)20-13-7-8-14(17)15(18)9-13;1-2-11-3-5-12(6-4-11)20-10-16(19)21-13-7-8-14(17)15(18)9-13/h3-9,19-20H,1,10H2,2H3;3-9,17-18H,1H2,2H3;2-9,17-18H,1,10H2
InChIKeyNHQVIVXSMPWURF-UHFFFAOYSA-N
MW916.88 g/mol
LogP8.66
Rot. Bonds15

About [4-[2-(3,4-dihydroxyphenoxy)-2-oxoethoxy]phenyl] 2-methylprop-2-enoate;[4-(3,4-dihydroxyphenoxy)phenyl] 2-methylprop-2-enoate;(3,4-dihydroxyphenyl) 2-(4-ethenylphenoxy)acetate

[4-[2-(3,4-dihydroxyphenoxy)-2-oxoethoxy]phenyl] 2-methylprop-2-enoate;[4-(3,4-dihydroxyphenoxy)phenyl] 2-methylprop-2-enoate;(3,4-dihydroxyphenyl) 2-(4-ethenylphenoxy)acetate (PubChem CID 159783516) has the molecular formula C50H44O17 and a molecular weight of 916.88 g/mol. Its IUPAC name is [4-[2-(3,4-dihydroxyphenoxy)-2-oxoethoxy]phenyl] 2-methylprop-2-enoate;[4-(3,4-dihydroxyphenoxy)phenyl] 2-methylprop-2-enoate;(3,4-dihydroxyphenyl) 2-(4-ethenylphenoxy)acetate.

Molecular Properties

Compound Name[4-[2-(3,4-dihydroxyphenoxy)-2-oxoethoxy]phenyl] 2-methylprop-2-enoate;[4-(3,4-dihydroxyphenoxy)phenyl] 2-methylprop-2-enoate;(3,4-dihydroxyphenyl) 2-(4-ethenylphenoxy)acetate
PubChem CID159783516
Molecular FormulaC50H44O17
Molecular Weight916.88 g/mol
Exact Mass916.26
IUPAC Name[4-[2-(3,4-dihydroxyphenoxy)-2-oxoethoxy]phenyl] 2-methylprop-2-enoate;[4-(3,4-dihydroxyphenoxy)phenyl] 2-methylprop-2-enoate;(3,4-dihydroxyphenyl) 2-(4-ethenylphenoxy)acetate
SMILESC=C(C)C(=O)Oc1ccc(OCC(=O)Oc2ccc(O)c(O)c2)cc1.C=C(C)C(=O)Oc1ccc(Oc2ccc(O)c(O)c2)cc1.C=Cc1ccc(OCC(=O)Oc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C18H16O7.2C16H14O5/c1-11(2)18(22)25-13-5-3-12(4-6-13)23-10-17(21)24-14-7-8-15(19)16(20)9-14;1-10(2)16(19)21-12-5-3-11(4-6-12)20-13-7-8-14(17)15(18)9-13;1-2-11-3-5-12(6-4-11)20-10-16(19)21-13-7-8-14(17)15(18)9-13/h3-9,19-20H,1,10H2,2H3;3-9,17-18H,1H2,2H3;2-9,17-18H,1,10H2
InChIKeyNHQVIVXSMPWURF-UHFFFAOYSA-N
XLogP8.66
TPSA254.27 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500916.88
LogP ≤ 58.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[2-(3,4-dihydroxyphenoxy)-2-oxoethoxy]phenyl] 2-methylprop-2-enoate;[4-(3,4-dihydroxyphenoxy)phenyl] 2-methylprop-2-enoate;(3,4-dihydroxyphenyl) 2-(4-ethenylphenoxy)acetate with MolForge

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Related Compounds

[4-(4-ethenylphenyl)phenyl] 2-methylprop-2-enoate
CID 90249392
[3-[4-[3-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739192
[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739254
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127
phenyl 2-methylprop-2-enoate;styrene
CID 22227486
[4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 156522744
(4-ethenylphenyl) 2-oxopropanoate
CID 67863949
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
[6-(2-methylprop-2-enoxy)naphthalen-2-yl] 2-methylprop-2-enoate
CID 123278935
tert-butyl 2-(4-ethenylphenoxy)acetate
CID 18762166
3-methylbut-2-enyl 2-(4-ethenylphenoxy)acetate
CID 19369048
(4-ethenylphenyl) 4-oxopentanoate
CID 59301728

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,4-dihydroxyphenoxy)-2-oxoethoxy]phenyl] 2-methylprop-2-enoate;[4-(3,4-dihydroxyphenoxy)phenyl] 2-methylprop-2-enoate;(3,4-dihydroxyphenyl) 2-(4-ethenylphenoxy)acetate?
The IUPAC name of [4-[2-(3,4-dihydroxyphenoxy)-2-oxoethoxy]phenyl] 2-methylprop-2-enoate;[4-(3,4-dihydroxyphenoxy)phenyl] 2-methylprop-2-enoate;(3,4-dihydroxyphenyl) 2-(4-ethenylphenoxy)acetate (CID 159783516) is [4-[2-(3,4-dihydroxyphenoxy)-2-oxoethoxy]phenyl] 2-methylprop-2-enoate;[4-(3,4-dihydroxyphenoxy)phenyl] 2-methylprop-2-enoate;(3,4-dihydroxyphenyl) 2-(4-ethenylphenoxy)acetate.
What is the SMILES notation for [4-[2-(3,4-dihydroxyphenoxy)-2-oxoethoxy]phenyl] 2-methylprop-2-enoate;[4-(3,4-dihydroxyphenoxy)phenyl] 2-methylprop-2-enoate;(3,4-dihydroxyphenyl) 2-(4-ethenylphenoxy)acetate?
The canonical SMILES for [4-[2-(3,4-dihydroxyphenoxy)-2-oxoethoxy]phenyl] 2-methylprop-2-enoate;[4-(3,4-dihydroxyphenoxy)phenyl] 2-methylprop-2-enoate;(3,4-dihydroxyphenyl) 2-(4-ethenylphenoxy)acetate is C=C(C)C(=O)Oc1ccc(OCC(=O)Oc2ccc(O)c(O)c2)cc1.C=C(C)C(=O)Oc1ccc(Oc2ccc(O)c(O)c2)cc1.C=Cc1ccc(OCC(=O)Oc2ccc(O)c(O)c2)cc1.
What is the InChIKey of [4-[2-(3,4-dihydroxyphenoxy)-2-oxoethoxy]phenyl] 2-methylprop-2-enoate;[4-(3,4-dihydroxyphenoxy)phenyl] 2-methylprop-2-enoate;(3,4-dihydroxyphenyl) 2-(4-ethenylphenoxy)acetate?
The InChIKey is NHQVIVXSMPWURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7.2C16H14O5/c1-11(2)18(22)25-13-5-3-12(4-6-13)23-10-17(21)24-14-7-8-15(19)16(20)9-14;1-10(2)16(19)21-12-5-3-11(4-6-12)20-13-7-8-14(17)15(18)9-13;1-2-11-3-5-12(6-4-11)20-10-16(19)21-13-7-8-14(17)15(18)9-13/h3-9,19-20H,1,10H2,2H3;3-9,17-18H,1H2,2H3;2-9,17-18H,1,10H2.
What are the key properties of [4-[2-(3,4-dihydroxyphenoxy)-2-oxoethoxy]phenyl] 2-methylprop-2-enoate;[4-(3,4-dihydroxyphenoxy)phenyl] 2-methylprop-2-enoate;(3,4-dihydroxyphenyl) 2-(4-ethenylphenoxy)acetate?
[4-[2-(3,4-dihydroxyphenoxy)-2-oxoethoxy]phenyl] 2-methylprop-2-enoate;[4-(3,4-dihydroxyphenoxy)phenyl] 2-methylprop-2-enoate;(3,4-dihydroxyphenyl) 2-(4-ethenylphenoxy)acetate has a molecular weight of 916.88 g/mol, XLogP of 8.66, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,4-dihydroxyphenoxy)-2-oxoethoxy]phenyl] 2-methylprop-2-enoate;[4-(3,4-dihydroxyphenoxy)phenyl] 2-methylprop-2-enoate;(3,4-dihydroxyphenyl) 2-(4-ethenylphenoxy)acetate is sourced from PubChem (CID 159783516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).