3-[4-(4-butan-2-yloxyphenyl)phenoxy]propyl 2-methylprop-2-enoate

C23H28O4 — CID 20566717

IUPAC3-[4-(4-butan-2-yloxyphenyl)phenoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOc1ccc(-c2ccc(OC(C)CC)cc2)cc1
InChIInChI=1S/C23H28O4/c1-5-18(4)27-22-13-9-20(10-14-22)19-7-11-21(12-8-19)25-15-6-16-26-23(24)17(2)3/h7-14,18H,2,5-6,15-16H2,1,3-4H3
InChIKeyUNZXNBIEHNDUOE-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.42
Rot. Bonds10

About 3-[4-(4-butan-2-yloxyphenyl)phenoxy]propyl 2-methylprop-2-enoate

3-[4-(4-butan-2-yloxyphenyl)phenoxy]propyl 2-methylprop-2-enoate (PubChem CID 20566717) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 3-[4-(4-butan-2-yloxyphenyl)phenoxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[4-(4-butan-2-yloxyphenyl)phenoxy]propyl 2-methylprop-2-enoate
PubChem CID20566717
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name3-[4-(4-butan-2-yloxyphenyl)phenoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOc1ccc(-c2ccc(OC(C)CC)cc2)cc1
InChIInChI=1S/C23H28O4/c1-5-18(4)27-22-13-9-20(10-14-22)19-7-11-21(12-8-19)25-15-6-16-26-23(24)17(2)3/h7-14,18H,2,5-6,15-16H2,1,3-4H3
InChIKeyUNZXNBIEHNDUOE-UHFFFAOYSA-N
XLogP5.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 101004555
2-[4-[4-(2-propanoyloxyethoxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 163508715
6-[4-[4-(3-hydroxypropoxy)phenyl]phenoxy]dodecyl 2-methylprop-2-enoate
CID 162519372
3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate
CID 59739169
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
CID 162035072
[4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate
CID 155156866
6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate
CID 59207320
4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139664490
3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CID 23544685
2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102215087

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-butan-2-yloxyphenyl)phenoxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[4-(4-butan-2-yloxyphenyl)phenoxy]propyl 2-methylprop-2-enoate (CID 20566717) is 3-[4-(4-butan-2-yloxyphenyl)phenoxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[4-(4-butan-2-yloxyphenyl)phenoxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[4-(4-butan-2-yloxyphenyl)phenoxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOc1ccc(-c2ccc(OC(C)CC)cc2)cc1.
What is the InChIKey of 3-[4-(4-butan-2-yloxyphenyl)phenoxy]propyl 2-methylprop-2-enoate?
The InChIKey is UNZXNBIEHNDUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-5-18(4)27-22-13-9-20(10-14-22)19-7-11-21(12-8-19)25-15-6-16-26-23(24)17(2)3/h7-14,18H,2,5-6,15-16H2,1,3-4H3.
What are the key properties of 3-[4-(4-butan-2-yloxyphenyl)phenoxy]propyl 2-methylprop-2-enoate?
3-[4-(4-butan-2-yloxyphenyl)phenoxy]propyl 2-methylprop-2-enoate has a molecular weight of 368.47 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-butan-2-yloxyphenyl)phenoxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 20566717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).