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

C26H20O4 — CID 67602837

IUPAC[4-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate
SMILESC=CCC(=O)Oc1ccc(Oc2c(-c3ccc(O)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C26H20O4/c1-2-5-25(28)29-21-13-15-22(16-14-21)30-26-23-7-4-3-6-18(23)10-17-24(26)19-8-11-20(27)12-9-19/h2-4,6-17,27H,1,5H2
InChIKeyHRWTVEZXFBUYEO-UHFFFAOYSA-N
MW396.44 g/mol
LogP6.49
Rot. Bonds6

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

[4-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate (PubChem CID 67602837) has the molecular formula C26H20O4 and a molecular weight of 396.44 g/mol. Its IUPAC name is [4-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate.

Molecular Properties

Compound Name[4-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate
PubChem CID67602837
Molecular FormulaC26H20O4
Molecular Weight396.44 g/mol
Exact Mass396.14
IUPAC Name[4-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate
SMILESC=CCC(=O)Oc1ccc(Oc2c(-c3ccc(O)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C26H20O4/c1-2-5-25(28)29-21-13-15-22(16-14-21)30-26-23-7-4-3-6-18(23)10-17-24(26)19-8-11-20(27)12-9-19/h2-4,6-17,27H,1,5H2
InChIKeyHRWTVEZXFBUYEO-UHFFFAOYSA-N
XLogP6.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate?
The IUPAC name of [4-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate (CID 67602837) is [4-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate.
What is the SMILES notation for [4-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate?
The canonical SMILES for [4-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate is C=CCC(=O)Oc1ccc(Oc2c(-c3ccc(O)cc3)ccc3ccccc23)cc1.
What is the InChIKey of [4-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate?
The InChIKey is HRWTVEZXFBUYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O4/c1-2-5-25(28)29-21-13-15-22(16-14-21)30-26-23-7-4-3-6-18(23)10-17-24(26)19-8-11-20(27)12-9-19/h2-4,6-17,27H,1,5H2.
What are the key properties of [4-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate?
[4-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate has a molecular weight of 396.44 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate is sourced from PubChem (CID 67602837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).