2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

C28H29FO5 — CID 135247654

IUPAC2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(O)cc3)cc2CCCCF)cc1
InChIInChI=1S/C28H29FO5/c1-20(19-30)28(32)34-17-16-33-26-12-7-22(8-13-26)27-14-9-23(18-24(27)4-2-3-15-29)21-5-10-25(31)11-6-21/h5-14,18,30-31H,1-4,15-17,19H2
InChIKeyAEFCGNJQCPMBJS-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.49
Rot. Bonds12

About 2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 135247654) has the molecular formula C28H29FO5 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID135247654
Molecular FormulaC28H29FO5
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(O)cc3)cc2CCCCF)cc1
InChIInChI=1S/C28H29FO5/c1-20(19-30)28(32)34-17-16-33-26-12-7-22(8-13-26)27-14-9-23(18-24(27)4-2-3-15-29)21-5-10-25(31)11-6-21/h5-14,18,30-31H,1-4,15-17,19H2
InChIKeyAEFCGNJQCPMBJS-UHFFFAOYSA-N
XLogP5.49
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.49
H-Bond Donors ≤ 52
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-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 135247557
2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164242
2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]phenoxy]ethyl 3-hydroxy-2-methylpropanoate
CID 134245685
2-[4-[4-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134245715
2-[3-[4-[2-[4-(3-fluoropropyl)phenyl]ethynyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134245996
2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247820
2-(6-fluorohexyl)-1-[4-(2-methoxyethoxy)phenyl]-4-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 135247881
2-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247664
[4-[3,5-bis[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl] 3-fluoro-4-(5,5,5-trifluoropentyl)benzoate
CID 135172821
[4-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668868
2-[4-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027213
2-[4-(3-fluoro-4-phenylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 67641327

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (CID 135247654) is 2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(O)cc3)cc2CCCCF)cc1.
What is the InChIKey of 2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is AEFCGNJQCPMBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FO5/c1-20(19-30)28(32)34-17-16-33-26-12-7-22(8-13-26)27-14-9-23(18-24(27)4-2-3-15-29)21-5-10-25(31)11-6-21/h5-14,18,30-31H,1-4,15-17,19H2.
What are the key properties of 2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 464.53 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 135247654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).