[4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate

C37H34F2O5 — CID 155219909

IUPAC[4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(C)(C)c3c(C)cc(-c4ccc(OC(=O)C(=C)C)cc4F)cc3C)cc2F)cc1
InChIInChI=1S/C37H34F2O5/c1-21(2)35(40)42-27-11-9-25(10-12-27)30-16-14-29(20-33(30)39)44-37(7,8)34-23(5)17-26(18-24(34)6)31-15-13-28(19-32(31)38)43-36(41)22(3)4/h9-20H,1,3H2,2,4-8H3
InChIKeyYLDQUTWTLJVJNM-UHFFFAOYSA-N
MW596.67 g/mol
LogP9.19
Rot. Bonds9

About [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate

[4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 155219909) has the molecular formula C37H34F2O5 and a molecular weight of 596.67 g/mol. Its IUPAC name is [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID155219909
Molecular FormulaC37H34F2O5
Molecular Weight596.67 g/mol
Exact Mass596.24
IUPAC Name[4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(C)(C)c3c(C)cc(-c4ccc(OC(=O)C(=C)C)cc4F)cc3C)cc2F)cc1
InChIInChI=1S/C37H34F2O5/c1-21(2)35(40)42-27-11-9-25(10-12-27)30-16-14-29(20-33(30)39)44-37(7,8)34-23(5)17-26(18-24(34)6)31-15-13-28(19-32(31)38)43-36(41)22(3)4/h9-20H,1,3H2,2,4-8H3
InChIKeyYLDQUTWTLJVJNM-UHFFFAOYSA-N
XLogP9.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.67
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate (CID 155219909) is [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC(C)(C)c3c(C)cc(-c4ccc(OC(=O)C(=C)C)cc4F)cc3C)cc2F)cc1.
What is the InChIKey of [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is YLDQUTWTLJVJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2O5/c1-21(2)35(40)42-27-11-9-25(10-12-27)30-16-14-29(20-33(30)39)44-37(7,8)34-23(5)17-26(18-24(34)6)31-15-13-28(19-32(31)38)43-36(41)22(3)4/h9-20H,1,3H2,2,4-8H3.
What are the key properties of [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate?
[4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 596.67 g/mol, XLogP of 9.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155219909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).