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

C35H35FO8 — CID 134245996

IUPAC2-[3-[4-[2-[4-(3-fluoropropyl)phenyl]ethynyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCOc1cc(OCCOC(=O)C(=C)CO)cc(-c2ccc(C#Cc3ccc(CCCF)cc3)cc2)c1
InChIInChI=1S/C35H35FO8/c1-25(23-37)34(39)43-18-16-41-32-20-31(21-33(22-32)42-17-19-44-35(40)26(2)24-38)30-13-11-29(12-14-30)10-9-28-7-5-27(6-8-28)4-3-15-36/h5-8,11-14,20-22,37-38H,1-4,15-19,23-24H2
InChIKeyFBKIBRQXONROFZ-UHFFFAOYSA-N
MW602.65 g/mol
LogP4.60
Rot. Bonds16

About 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

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 (PubChem CID 134245996) has the molecular formula C35H35FO8 and a molecular weight of 602.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-[4-[2-[4-(3-fluoropropyl)phenyl]ethynyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID134245996
Molecular FormulaC35H35FO8
Molecular Weight602.65 g/mol
Exact Mass602.23
IUPAC Name2-[3-[4-[2-[4-(3-fluoropropyl)phenyl]ethynyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCOc1cc(OCCOC(=O)C(=C)CO)cc(-c2ccc(C#Cc3ccc(CCCF)cc3)cc2)c1
InChIInChI=1S/C35H35FO8/c1-25(23-37)34(39)43-18-16-41-32-20-31(21-33(22-32)42-17-19-44-35(40)26(2)24-38)30-13-11-29(12-14-30)10-9-28-7-5-27(6-8-28)4-3-15-36/h5-8,11-14,20-22,37-38H,1-4,15-19,23-24H2
InChIKeyFBKIBRQXONROFZ-UHFFFAOYSA-N
XLogP4.60
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.65
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 134245993
2-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247664
2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247654
[3-[4-(4-fluorobutyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl] (E)-2-(hydroxymethyl)but-2-enoate
CID 134245634
2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate
CID 134246035
2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247820
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245895
2-[3-[4-[4-(2-methylprop-2-enoxy)phenyl]phenyl]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134527307
2-[3-[2-(1,3-dihydroxy-2-methylpropoxy)ethoxy]-5-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 145275779
[4-[3,5-bis[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl] 3-fluoro-4-(5,5,5-trifluoropentyl)benzoate
CID 135172821
2-[3-(4-but-3-enyl-2-ethylphenyl)-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134246552
2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134245675

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CO)C(=O)OCCOc1cc(OCCOC(=O)C(=C)CO)cc(-c2ccc(C#Cc3ccc(CCCF)cc3)cc2)c1.
What is the InChIKey of 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?
The InChIKey is FBKIBRQXONROFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FO8/c1-25(23-37)34(39)43-18-16-41-32-20-31(21-33(22-32)42-17-19-44-35(40)26(2)24-38)30-13-11-29(12-14-30)10-9-28-7-5-27(6-8-28)4-3-15-36/h5-8,11-14,20-22,37-38H,1-4,15-19,23-24H2.
What are the key properties of 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?
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 has a molecular weight of 602.65 g/mol, XLogP of 4.60, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134245996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).