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

C26H29FO4 — CID 122660298

IUPAC4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCc1ccc(-c2ccc(CCOC(=O)C(=C)C)c(F)c2)cc1
InChIInChI=1S/C26H29FO4/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/h8-13,17H,1,3,5-7,14-16H2,2,4H3
InChIKeyTUNISBXTSOXNSV-UHFFFAOYSA-N
MW424.51 g/mol
LogP5.60
Rot. Bonds11

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

4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate (PubChem CID 122660298) has the molecular formula C26H29FO4 and a molecular weight of 424.51 g/mol. Its IUPAC name is 4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate
PubChem CID122660298
Molecular FormulaC26H29FO4
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCc1ccc(-c2ccc(CCOC(=O)C(=C)C)c(F)c2)cc1
InChIInChI=1S/C26H29FO4/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/h8-13,17H,1,3,5-7,14-16H2,2,4H3
InChIKeyTUNISBXTSOXNSV-UHFFFAOYSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.51
LogP ≤ 55.60
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-methylpropanoate
CID 130296599
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-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
4-pyridin-4-ylbutyl 2-methylprop-2-enoate
CID 139844492
[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
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate?
The IUPAC name of 4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate (CID 122660298) is 4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCc1ccc(-c2ccc(CCOC(=O)C(=C)C)c(F)c2)cc1.
What is the InChIKey of 4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate?
The InChIKey is TUNISBXTSOXNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FO4/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/h8-13,17H,1,3,5-7,14-16H2,2,4H3.
What are the key properties of 4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate?
4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate has a molecular weight of 424.51 g/mol, XLogP of 5.60, 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-methylprop-2-enoate is sourced from PubChem (CID 122660298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).