2-[4-[4-[4-[3,3-bis(hydroxymethyl)pentyl]-2-ethylphenyl]-3-fluorophenyl]phenoxy]ethyl 2-methylprop-2-enoate

C33H39FO5 — CID 118699982

IUPAC2-[4-[4-[4-[3,3-bis(hydroxymethyl)pentyl]-2-ethylphenyl]-3-fluorophenyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(CCC(CC)(CO)CO)cc3CC)c(F)c2)cc1
InChIInChI=1S/C33H39FO5/c1-5-25-19-24(15-16-33(6-2,21-35)22-36)7-13-29(25)30-14-10-27(20-31(30)34)26-8-11-28(12-9-26)38-17-18-39-32(37)23(3)4/h7-14,19-20,35-36H,3,5-6,15-18,21-22H2,1-2,4H3
InChIKeyKAZUCOZVDCWOLT-UHFFFAOYSA-N
MW534.67 g/mol
LogP6.53
Rot. Bonds14

About 2-[4-[4-[4-[3,3-bis(hydroxymethyl)pentyl]-2-ethylphenyl]-3-fluorophenyl]phenoxy]ethyl 2-methylprop-2-enoate

2-[4-[4-[4-[3,3-bis(hydroxymethyl)pentyl]-2-ethylphenyl]-3-fluorophenyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 118699982) has the molecular formula C33H39FO5 and a molecular weight of 534.67 g/mol. Its IUPAC name is 2-[4-[4-[4-[3,3-bis(hydroxymethyl)pentyl]-2-ethylphenyl]-3-fluorophenyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[4-[4-[3,3-bis(hydroxymethyl)pentyl]-2-ethylphenyl]-3-fluorophenyl]phenoxy]ethyl 2-methylprop-2-enoate
PubChem CID118699982
Molecular FormulaC33H39FO5
Molecular Weight534.67 g/mol
Exact Mass534.28
IUPAC Name2-[4-[4-[4-[3,3-bis(hydroxymethyl)pentyl]-2-ethylphenyl]-3-fluorophenyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(CCC(CC)(CO)CO)cc3CC)c(F)c2)cc1
InChIInChI=1S/C33H39FO5/c1-5-25-19-24(15-16-33(6-2,21-35)22-36)7-13-29(25)30-14-10-27(20-31(30)34)26-8-11-28(12-9-26)38-17-18-39-32(37)23(3)4/h7-14,19-20,35-36H,3,5-6,15-18,21-22H2,1-2,4H3
InChIKeyKAZUCOZVDCWOLT-UHFFFAOYSA-N
XLogP6.53
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 56.53
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-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 118699985
2-[4-(3-fluoro-4-phenylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 67641327
2-[4-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027213
3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
CID 118699996
2-[4-[2-fluoro-4-[3-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027175
[2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate
CID 134193728
[4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate
CID 155156866
2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193114
2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193563
2-[4-[4-[2,3-dimethoxy-4-(4-propylphenyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 145389660
3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]propyl 2-methylprop-2-enoate
CID 126700924
2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 145121894

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[3,3-bis(hydroxymethyl)pentyl]-2-ethylphenyl]-3-fluorophenyl]phenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[4-[4-[3,3-bis(hydroxymethyl)pentyl]-2-ethylphenyl]-3-fluorophenyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 118699982) is 2-[4-[4-[4-[3,3-bis(hydroxymethyl)pentyl]-2-ethylphenyl]-3-fluorophenyl]phenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[4-[4-[3,3-bis(hydroxymethyl)pentyl]-2-ethylphenyl]-3-fluorophenyl]phenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[4-[4-[3,3-bis(hydroxymethyl)pentyl]-2-ethylphenyl]-3-fluorophenyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(CCC(CC)(CO)CO)cc3CC)c(F)c2)cc1.
What is the InChIKey of 2-[4-[4-[4-[3,3-bis(hydroxymethyl)pentyl]-2-ethylphenyl]-3-fluorophenyl]phenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is KAZUCOZVDCWOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FO5/c1-5-25-19-24(15-16-33(6-2,21-35)22-36)7-13-29(25)30-14-10-27(20-31(30)34)26-8-11-28(12-9-26)38-17-18-39-32(37)23(3)4/h7-14,19-20,35-36H,3,5-6,15-18,21-22H2,1-2,4H3.
What are the key properties of 2-[4-[4-[4-[3,3-bis(hydroxymethyl)pentyl]-2-ethylphenyl]-3-fluorophenyl]phenoxy]ethyl 2-methylprop-2-enoate?
2-[4-[4-[4-[3,3-bis(hydroxymethyl)pentyl]-2-ethylphenyl]-3-fluorophenyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 534.67 g/mol, XLogP of 6.53, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[3,3-bis(hydroxymethyl)pentyl]-2-ethylphenyl]-3-fluorophenyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 118699982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).