2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenoxy]ethyl prop-2-enoate

C25H30O5 — CID 134199553

IUPAC2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1cc(-c2ccc(C3CCCCO3)cc2)ccc1CCCO
InChIInChI=1S/C25H30O5/c1-2-25(27)30-17-16-29-24-18-22(13-12-20(24)6-5-14-26)19-8-10-21(11-9-19)23-7-3-4-15-28-23/h2,8-13,18,23,26H,1,3-7,14-17H2
InChIKeyOIHXEAQXECXGHR-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.63
Rot. Bonds10

About 2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenoxy]ethyl prop-2-enoate

2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenoxy]ethyl prop-2-enoate (PubChem CID 134199553) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenoxy]ethyl prop-2-enoate
PubChem CID134199553
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1cc(-c2ccc(C3CCCCO3)cc2)ccc1CCCO
InChIInChI=1S/C25H30O5/c1-2-25(27)30-17-16-29-24-18-22(13-12-20(24)6-5-14-26)19-8-10-21(11-9-19)23-7-3-4-15-28-23/h2,8-13,18,23,26H,1,3-7,14-17H2
InChIKeyOIHXEAQXECXGHR-UHFFFAOYSA-N
XLogP4.63
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134200373
2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate
CID 145121993
2-[2-(4-cyclohexylphenyl)-5-(2-hydroxyethyl)phenoxy]ethyl prop-2-enoate
CID 134200843
2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 134193800
2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate
CID 145122016
2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 145122691
2-[5-(2-fluoro-4-phenylphenyl)-2-(hydroxymethyl)phenoxy]ethyl prop-2-enoate
CID 134200809
2-[2-(2-hydroxyethoxy)phenoxy]ethyl prop-2-enoate
CID 147852586
3-[methyl(oxan-2-yl)silyl]propyl prop-2-enoate
CID 123433393
2-[2-(3-aminopropyl)-5-[2-fluoro-4-(4-pentylphenyl)phenyl]phenoxy]ethyl prop-2-enoate
CID 134193541
[(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate
CID 54429328
6-[6-[4-(6-prop-2-enoyloxyhexoxy)phenyl]oxan-3-yl]hexyl prop-2-enoate
CID 145217211

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenoxy]ethyl prop-2-enoate (CID 134199553) is 2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1cc(-c2ccc(C3CCCCO3)cc2)ccc1CCCO.
What is the InChIKey of 2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenoxy]ethyl prop-2-enoate?
The InChIKey is OIHXEAQXECXGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5/c1-2-25(27)30-17-16-29-24-18-22(13-12-20(24)6-5-14-26)19-8-10-21(11-9-19)23-7-3-4-15-28-23/h2,8-13,18,23,26H,1,3-7,14-17H2.
What are the key properties of 2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenoxy]ethyl prop-2-enoate?
2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenoxy]ethyl prop-2-enoate has a molecular weight of 410.51 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 134199553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).