[4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate

C29H29FO5 — CID 155156866

IUPAC[4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate
SMILESC=C(C)C(=O)OCCCOc1ccc(-c2ccc(-c3ccc(OC(=O)C(C)C)cc3)cc2F)cc1
InChIInChI=1S/C29H29FO5/c1-19(2)28(31)34-17-5-16-33-24-11-8-22(9-12-24)26-15-10-23(18-27(26)30)21-6-13-25(14-7-21)35-29(32)20(3)4/h6-15,18,20H,1,5,16-17H2,2-4H3
InChIKeyQPPYRXGZHUDATM-UHFFFAOYSA-N
MW476.54 g/mol
LogP6.61
Rot. Bonds10

About [4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate

[4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate (PubChem CID 155156866) has the molecular formula C29H29FO5 and a molecular weight of 476.54 g/mol. Its IUPAC name is [4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate
PubChem CID155156866
Molecular FormulaC29H29FO5
Molecular Weight476.54 g/mol
Exact Mass476.20
IUPAC Name[4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate
SMILESC=C(C)C(=O)OCCCOc1ccc(-c2ccc(-c3ccc(OC(=O)C(C)C)cc3)cc2F)cc1
InChIInChI=1S/C29H29FO5/c1-19(2)28(31)34-17-5-16-33-24-11-8-22(9-12-24)26-15-10-23(18-27(26)30)21-6-13-25(14-7-21)35-29(32)20(3)4/h6-15,18,20H,1,5,16-17H2,2-4H3
InChIKeyQPPYRXGZHUDATM-UHFFFAOYSA-N
XLogP6.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 56.61
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate 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

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
[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
CID 126514909
2-[4-[2-fluoro-4-[3-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027175
3-[4-[3-fluoro-4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 123401166
2-[4-fluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylpropanoate
CID 130254216
[2-[4-(2-methylprop-2-enoyloxy)phenyl]-5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylpropanoate
CID 144772065
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 139541987
2-[4-[3-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134598539
[2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 134529051
[3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 118181749

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate?
The IUPAC name of [4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate (CID 155156866) is [4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate is C=C(C)C(=O)OCCCOc1ccc(-c2ccc(-c3ccc(OC(=O)C(C)C)cc3)cc2F)cc1.
What is the InChIKey of [4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate?
The InChIKey is QPPYRXGZHUDATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FO5/c1-19(2)28(31)34-17-5-16-33-24-11-8-22(9-12-24)26-15-10-23(18-27(26)30)21-6-13-25(14-7-21)35-29(32)20(3)4/h6-15,18,20H,1,5,16-17H2,2-4H3.
What are the key properties of [4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate?
[4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate has a molecular weight of 476.54 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 155156866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).