[4-[2-(3-fluorophenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate

C26H19FO3 — CID 67602624

IUPAC[4-[2-(3-fluorophenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate
SMILESC=CCC(=O)Oc1ccc(Oc2c(-c3cccc(F)c3)ccc3ccccc23)cc1
InChIInChI=1S/C26H19FO3/c1-2-6-25(28)29-21-12-14-22(15-13-21)30-26-23-10-4-3-7-18(23)11-16-24(26)19-8-5-9-20(27)17-19/h2-5,7-17H,1,6H2
InChIKeyBBCFAZQSZWLIRJ-UHFFFAOYSA-N
MW398.43 g/mol
LogP6.92
Rot. Bonds6

About [4-[2-(3-fluorophenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate

[4-[2-(3-fluorophenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate (PubChem CID 67602624) has the molecular formula C26H19FO3 and a molecular weight of 398.43 g/mol. Its IUPAC name is [4-[2-(3-fluorophenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate.

Molecular Properties

Compound Name[4-[2-(3-fluorophenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate
PubChem CID67602624
Molecular FormulaC26H19FO3
Molecular Weight398.43 g/mol
Exact Mass398.13
IUPAC Name[4-[2-(3-fluorophenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate
SMILESC=CCC(=O)Oc1ccc(Oc2c(-c3cccc(F)c3)ccc3ccccc23)cc1
InChIInChI=1S/C26H19FO3/c1-2-6-25(28)29-21-12-14-22(15-13-21)30-26-23-10-4-3-7-18(23)11-16-24(26)19-8-5-9-20(27)17-19/h2-5,7-17H,1,6H2
InChIKeyBBCFAZQSZWLIRJ-UHFFFAOYSA-N
XLogP6.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(3-fluorophenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate?
The IUPAC name of [4-[2-(3-fluorophenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate (CID 67602624) is [4-[2-(3-fluorophenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate.
What is the SMILES notation for [4-[2-(3-fluorophenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate?
The canonical SMILES for [4-[2-(3-fluorophenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate is C=CCC(=O)Oc1ccc(Oc2c(-c3cccc(F)c3)ccc3ccccc23)cc1.
What is the InChIKey of [4-[2-(3-fluorophenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate?
The InChIKey is BBCFAZQSZWLIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FO3/c1-2-6-25(28)29-21-12-14-22(15-13-21)30-26-23-10-4-3-7-18(23)11-16-24(26)19-8-5-9-20(27)17-19/h2-5,7-17H,1,6H2.
What are the key properties of [4-[2-(3-fluorophenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate?
[4-[2-(3-fluorophenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate has a molecular weight of 398.43 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-fluorophenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate is sourced from PubChem (CID 67602624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).