[2-(2-hydroxypropoxy)-2-[4-[1-[4-[1-(2-hydroxypropoxy)-2-prop-2-enoyloxyethoxy]phenyl]propyl]phenoxy]ethyl] prop-2-enoate

C31H40O10 — CID 70568578

IUPAC[2-(2-hydroxypropoxy)-2-[4-[1-[4-[1-(2-hydroxypropoxy)-2-prop-2-enoyloxyethoxy]phenyl]propyl]phenoxy]ethyl] prop-2-enoate
SMILESC=CC(=O)OCC(OCC(C)O)Oc1ccc(C(CC)c2ccc(OC(COC(=O)C=C)OCC(C)O)cc2)cc1
InChIInChI=1S/C31H40O10/c1-6-27(23-9-13-25(14-10-23)40-30(38-17-21(4)32)19-36-28(34)7-2)24-11-15-26(16-12-24)41-31(39-18-22(5)33)20-37-29(35)8-3/h7-16,21-22,27,30-33H,2-3,6,17-20H2,1,4-5H3
InChIKeyHUCXGZAWFDIXDJ-UHFFFAOYSA-N
MW572.65 g/mol
LogP3.89
Rot. Bonds19

About [2-(2-hydroxypropoxy)-2-[4-[1-[4-[1-(2-hydroxypropoxy)-2-prop-2-enoyloxyethoxy]phenyl]propyl]phenoxy]ethyl] prop-2-enoate

[2-(2-hydroxypropoxy)-2-[4-[1-[4-[1-(2-hydroxypropoxy)-2-prop-2-enoyloxyethoxy]phenyl]propyl]phenoxy]ethyl] prop-2-enoate (PubChem CID 70568578) has the molecular formula C31H40O10 and a molecular weight of 572.65 g/mol. Its IUPAC name is [2-(2-hydroxypropoxy)-2-[4-[1-[4-[1-(2-hydroxypropoxy)-2-prop-2-enoyloxyethoxy]phenyl]propyl]phenoxy]ethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(2-hydroxypropoxy)-2-[4-[1-[4-[1-(2-hydroxypropoxy)-2-prop-2-enoyloxyethoxy]phenyl]propyl]phenoxy]ethyl] prop-2-enoate
PubChem CID70568578
Molecular FormulaC31H40O10
Molecular Weight572.65 g/mol
Exact Mass572.26
IUPAC Name[2-(2-hydroxypropoxy)-2-[4-[1-[4-[1-(2-hydroxypropoxy)-2-prop-2-enoyloxyethoxy]phenyl]propyl]phenoxy]ethyl] prop-2-enoate
SMILESC=CC(=O)OCC(OCC(C)O)Oc1ccc(C(CC)c2ccc(OC(COC(=O)C=C)OCC(C)O)cc2)cc1
InChIInChI=1S/C31H40O10/c1-6-27(23-9-13-25(14-10-23)40-30(38-17-21(4)32)19-36-28(34)7-2)24-11-15-26(16-12-24)41-31(39-18-22(5)33)20-37-29(35)8-3/h7-16,21-22,27,30-33H,2-3,6,17-20H2,1,4-5H3
InChIKeyHUCXGZAWFDIXDJ-UHFFFAOYSA-N
XLogP3.89
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-[1-[4-[1-[4-[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propyl]phenyl]propyl]phenyl]propan-2-yloxy]propyl] prop-2-enoate
CID 175491153
4-[4-[1-[4-(3-oxopent-4-en-2-yloxy)phenyl]propyl]phenoxy]pent-1-en-3-one
CID 91222052
[4-[1-[4-(prop-2-enoyloxymethyl)phenyl]propyl]phenyl]methyl prop-2-enoate
CID 174980361
[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate
CID 23517808
1-[4-[1-[4-(1-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol
CID 18791858
2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propyl prop-2-enoate
CID 21458421
(Z)-but-2-enedioic acid;2-hydroxypropyl prop-2-enoate;styrene
CID 159660578
2-butoxyethyl prop-2-enoate;2-hydroxypropyl prop-2-enoate
CID 88684060
2-hydroxypropyl 2-methyl-3-prop-2-enoyloxypropanoate
CID 151533065
[2-phenyl-2-(4-phenylphenoxy)ethyl] prop-2-enoate
CID 150733886
2-hydroxypropyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 87645006
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxypropoxy)-2-[4-[1-[4-[1-(2-hydroxypropoxy)-2-prop-2-enoyloxyethoxy]phenyl]propyl]phenoxy]ethyl] prop-2-enoate?
The IUPAC name of [2-(2-hydroxypropoxy)-2-[4-[1-[4-[1-(2-hydroxypropoxy)-2-prop-2-enoyloxyethoxy]phenyl]propyl]phenoxy]ethyl] prop-2-enoate (CID 70568578) is [2-(2-hydroxypropoxy)-2-[4-[1-[4-[1-(2-hydroxypropoxy)-2-prop-2-enoyloxyethoxy]phenyl]propyl]phenoxy]ethyl] prop-2-enoate.
What is the SMILES notation for [2-(2-hydroxypropoxy)-2-[4-[1-[4-[1-(2-hydroxypropoxy)-2-prop-2-enoyloxyethoxy]phenyl]propyl]phenoxy]ethyl] prop-2-enoate?
The canonical SMILES for [2-(2-hydroxypropoxy)-2-[4-[1-[4-[1-(2-hydroxypropoxy)-2-prop-2-enoyloxyethoxy]phenyl]propyl]phenoxy]ethyl] prop-2-enoate is C=CC(=O)OCC(OCC(C)O)Oc1ccc(C(CC)c2ccc(OC(COC(=O)C=C)OCC(C)O)cc2)cc1.
What is the InChIKey of [2-(2-hydroxypropoxy)-2-[4-[1-[4-[1-(2-hydroxypropoxy)-2-prop-2-enoyloxyethoxy]phenyl]propyl]phenoxy]ethyl] prop-2-enoate?
The InChIKey is HUCXGZAWFDIXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O10/c1-6-27(23-9-13-25(14-10-23)40-30(38-17-21(4)32)19-36-28(34)7-2)24-11-15-26(16-12-24)41-31(39-18-22(5)33)20-37-29(35)8-3/h7-16,21-22,27,30-33H,2-3,6,17-20H2,1,4-5H3.
What are the key properties of [2-(2-hydroxypropoxy)-2-[4-[1-[4-[1-(2-hydroxypropoxy)-2-prop-2-enoyloxyethoxy]phenyl]propyl]phenoxy]ethyl] prop-2-enoate?
[2-(2-hydroxypropoxy)-2-[4-[1-[4-[1-(2-hydroxypropoxy)-2-prop-2-enoyloxyethoxy]phenyl]propyl]phenoxy]ethyl] prop-2-enoate has a molecular weight of 572.65 g/mol, XLogP of 3.89, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxypropoxy)-2-[4-[1-[4-[1-(2-hydroxypropoxy)-2-prop-2-enoyloxyethoxy]phenyl]propyl]phenoxy]ethyl] prop-2-enoate is sourced from PubChem (CID 70568578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).