4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate

C22H26O3 — CID 175070741

IUPAC4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C22H26O3/c1-4-21(23)25-17-9-8-16-24-20-14-12-19(13-15-20)22(2,3)18-10-6-5-7-11-18/h4-7,10-15H,1,8-9,16-17H2,2-3H3
InChIKeyDBTHWTBTVGGWAI-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.90
Rot. Bonds9

About 4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate

4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate (PubChem CID 175070741) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate
PubChem CID175070741
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C22H26O3/c1-4-21(23)25-17-9-8-16-24-20-14-12-19(13-15-20)22(2,3)18-10-6-5-7-11-18/h4-7,10-15H,1,8-9,16-17H2,2-3H3
InChIKeyDBTHWTBTVGGWAI-UHFFFAOYSA-N
XLogP4.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate
CID 164916146
3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate
CID 57128581
2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate
CID 158911579
2-[2-[4-[2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl prop-2-enoate
CID 151210127
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate;ethane
CID 145475606
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate;3-[3-(3-prop-2-enoyloxypropoxy)propoxy]propyl prop-2-enoate
CID 165050415
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
dodecyl prop-2-enoate;2-(4-nonylphenoxy)ethyl prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl prop-2-enoate
CID 167590150
2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid
CID 66823070
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate?
The IUPAC name of 4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate (CID 175070741) is 4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate?
The canonical SMILES for 4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc(C(C)(C)c2ccccc2)cc1.
What is the InChIKey of 4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate?
The InChIKey is DBTHWTBTVGGWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-4-21(23)25-17-9-8-16-24-20-14-12-19(13-15-20)22(2,3)18-10-6-5-7-11-18/h4-7,10-15H,1,8-9,16-17H2,2-3H3.
What are the key properties of 4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate?
4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate has a molecular weight of 338.45 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate is sourced from PubChem (CID 175070741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).