[3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate

C25H32O6 — CID 155318353

IUPAC[3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCOCC)cc2)cc1
InChIInChI=1S/C25H32O6/c1-6-28-17-31-23-13-9-20(10-14-23)25(4,5)19-7-11-22(12-8-19)29-15-21(26)16-30-24(27)18(2)3/h7-14,21,26H,2,6,15-17H2,1,3-5H3
InChIKeyFCQDFDYKSBRQBN-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.24
Rot. Bonds12

About [3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate

[3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 155318353) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is [3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID155318353
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name[3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCOCC)cc2)cc1
InChIInChI=1S/C25H32O6/c1-6-28-17-31-23-13-9-20(10-14-23)25(4,5)19-7-11-22(12-8-19)29-15-21(26)16-30-24(27)18(2)3/h7-14,21,26H,2,6,15-17H2,1,3-5H3
InChIKeyFCQDFDYKSBRQBN-UHFFFAOYSA-N
XLogP4.24
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

[3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59069632
[3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70177554
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 157088737
2-[[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]ethyl 2-methylprop-2-enoate
CID 101384598
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate
CID 163962564
[3-[4-(dibromomethyl)phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70468740
[3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 166781676
2-[2-[2-[2-[4-[2-[4-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 101011934
[3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 58121998
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139601199
4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one
CID 22981470
[3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70628472

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate (CID 155318353) is [3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCOCC)cc2)cc1.
What is the InChIKey of [3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is FCQDFDYKSBRQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6/c1-6-28-17-31-23-13-9-20(10-14-23)25(4,5)19-7-11-22(12-8-19)29-15-21(26)16-30-24(27)18(2)3/h7-14,21,26H,2,6,15-17H2,1,3-5H3.
What are the key properties of [3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
[3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 428.53 g/mol, XLogP of 4.24, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155318353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).