3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate

C32H37FO3 — CID 118699996

IUPAC3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc(CCc2ccc(-c3ccc(CCCO)cc3CC)c(F)c2)cc1
InChIInChI=1S/C32H37FO3/c1-4-28-21-26(7-5-19-34)15-17-29(28)30-18-16-27(22-31(30)33)14-13-25-11-9-24(10-12-25)8-6-20-36-32(35)23(2)3/h9-12,15-18,21-22,34H,2,4-8,13-14,19-20H2,1,3H3
InChIKeyKHTFQGNKGHJHNH-UHFFFAOYSA-N
MW488.64 g/mol
LogP6.82
Rot. Bonds13

About 3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate

3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 118699996) has the molecular formula C32H37FO3 and a molecular weight of 488.64 g/mol. Its IUPAC name is 3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
PubChem CID118699996
Molecular FormulaC32H37FO3
Molecular Weight488.64 g/mol
Exact Mass488.27
IUPAC Name3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc(CCc2ccc(-c3ccc(CCCO)cc3CC)c(F)c2)cc1
InChIInChI=1S/C32H37FO3/c1-4-28-21-26(7-5-19-34)15-17-29(28)30-18-16-27(22-31(30)33)14-13-25-11-9-24(10-12-25)8-6-20-36-32(35)23(2)3/h9-12,15-18,21-22,34H,2,4-8,13-14,19-20H2,1,3H3
InChIKeyKHTFQGNKGHJHNH-UHFFFAOYSA-N
XLogP6.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[6-[2-ethyl-4-(3-hydroxypropyl)phenyl]-2-fluoro-3-[4-(3-formyloxypropyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 146589549
2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193114
2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 118699985
2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193731
3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate
CID 134193727
3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
CID 145006977
2-[2-(2-fluoro-4-methylphenyl)-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200385
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
[4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate
CID 135252213
3-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418
1-[4-[2-[4-[2-ethyl-4-(2-hydroxyethyl)phenyl]-3-fluorophenyl]ethyl]phenoxy]-2-methylprop-2-en-1-ol
CID 146207400
[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193635

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate (CID 118699996) is 3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1ccc(CCc2ccc(-c3ccc(CCCO)cc3CC)c(F)c2)cc1.
What is the InChIKey of 3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is KHTFQGNKGHJHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FO3/c1-4-28-21-26(7-5-19-34)15-17-29(28)30-18-16-27(22-31(30)33)14-13-25-11-9-24(10-12-25)8-6-20-36-32(35)23(2)3/h9-12,15-18,21-22,34H,2,4-8,13-14,19-20H2,1,3H3.
What are the key properties of 3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate?
3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 488.64 g/mol, XLogP of 6.82, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 118699996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).