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

C29H31FO5 — CID 135247557

IUPAC2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
SMILESC=C(COC)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(O)cc3)cc2CCCCF)cc1
InChIInChI=1S/C29H31FO5/c1-21(20-33-2)29(32)35-18-17-34-27-13-8-23(9-14-27)28-15-10-24(19-25(28)5-3-4-16-30)22-6-11-26(31)12-7-22/h6-15,19,31H,1,3-5,16-18,20H2,2H3
InChIKeyYSEZCHFTQQWCLQ-UHFFFAOYSA-N
MW478.56 g/mol
LogP6.14
Rot. Bonds13

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

2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate (PubChem CID 135247557) has the molecular formula C29H31FO5 and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
PubChem CID135247557
Molecular FormulaC29H31FO5
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC Name2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
SMILESC=C(COC)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(O)cc3)cc2CCCCF)cc1
InChIInChI=1S/C29H31FO5/c1-21(20-33-2)29(32)35-18-17-34-27-13-8-23(9-14-27)28-15-10-24(19-25(28)5-3-4-16-30)22-6-11-26(31)12-7-22/h6-15,19,31H,1,3-5,16-18,20H2,2H3
InChIKeyYSEZCHFTQQWCLQ-UHFFFAOYSA-N
XLogP6.14
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 56.14
H-Bond Donors ≤ 51
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-(hydroxymethyl)prop-2-enoate
CID 135247654
2-[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 149008109
2-(6-fluorohexyl)-1-[4-(2-methoxyethoxy)phenyl]-4-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 135247881
2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 155139350
[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-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 146668933
2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 146668957
2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]phenoxy]ethyl 3-hydroxy-2-methylpropanoate
CID 134245685
2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247820
2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164242
2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 147073811
[4-[5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668927

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate?
The IUPAC name of 2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate (CID 135247557) is 2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate.
What is the SMILES notation for 2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate?
The canonical SMILES for 2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate is C=C(COC)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-(methoxymethyl)prop-2-enoate?
The InChIKey is YSEZCHFTQQWCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FO5/c1-21(20-33-2)29(32)35-18-17-34-27-13-8-23(9-14-27)28-15-10-24(19-25(28)5-3-4-16-30)22-6-11-26(31)12-7-22/h6-15,19,31H,1,3-5,16-18,20H2,2H3.
What are the key properties of 2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate?
2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate has a molecular weight of 478.56 g/mol, XLogP of 6.14, 13 rotatable bonds, 1 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-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 135247557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).