4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylpropanoate

C26H31FO4 — CID 130296599

IUPAC4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylpropanoate
SMILESC=C(C)C(=O)OCCc1ccc(-c2ccc(CCCCOC(=O)C(C)C)cc2)cc1F
InChIInChI=1S/C26H31FO4/c1-18(2)25(28)30-15-6-5-7-20-8-10-21(11-9-20)23-13-12-22(24(27)17-23)14-16-31-26(29)19(3)4/h8-13,17-18H,3,5-7,14-16H2,1-2,4H3
InChIKeyFHBSEGLZZRRWQA-UHFFFAOYSA-N
MW426.53 g/mol
LogP5.68
Rot. Bonds11

About 4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylpropanoate

4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylpropanoate (PubChem CID 130296599) has the molecular formula C26H31FO4 and a molecular weight of 426.53 g/mol. Its IUPAC name is 4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylpropanoate.

Molecular Properties

Compound Name4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylpropanoate
PubChem CID130296599
Molecular FormulaC26H31FO4
Molecular Weight426.53 g/mol
Exact Mass426.22
IUPAC Name4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylpropanoate
SMILESC=C(C)C(=O)OCCc1ccc(-c2ccc(CCCCOC(=O)C(C)C)cc2)cc1F
InChIInChI=1S/C26H31FO4/c1-18(2)25(28)30-15-6-5-7-20-8-10-21(11-9-20)23-13-12-22(24(27)17-23)14-16-31-26(29)19(3)4/h8-13,17-18H,3,5-7,14-16H2,1-2,4H3
InChIKeyFHBSEGLZZRRWQA-UHFFFAOYSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 55.68
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

4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate
CID 122660298
2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193331
3-[4-[3-fluoro-4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 123401166
[4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate
CID 155156866
4-pyridin-4-ylbutyl 2-methylprop-2-enoate
CID 139844492
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate
CID 142602377
[2-fluoro-4-[3-fluoro-4-(2-prop-2-enoyloxyethyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 122660269
3-[2-(3-hydroxypropyl)-5-(4-propylphenyl)phenyl]propyl 2-methylprop-2-enoate
CID 134193029
2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193563
3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 172603718

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylpropanoate?
The IUPAC name of 4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylpropanoate (CID 130296599) is 4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylpropanoate.
What is the SMILES notation for 4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylpropanoate?
The canonical SMILES for 4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylpropanoate is C=C(C)C(=O)OCCc1ccc(-c2ccc(CCCCOC(=O)C(C)C)cc2)cc1F.
What is the InChIKey of 4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylpropanoate?
The InChIKey is FHBSEGLZZRRWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FO4/c1-18(2)25(28)30-15-6-5-7-20-8-10-21(11-9-20)23-13-12-22(24(27)17-23)14-16-31-26(29)19(3)4/h8-13,17-18H,3,5-7,14-16H2,1-2,4H3.
What are the key properties of 4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylpropanoate?
4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylpropanoate has a molecular weight of 426.53 g/mol, XLogP of 5.68, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylpropanoate is sourced from PubChem (CID 130296599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).