9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

C26H32BrClO4 — CID 141493265

IUPAC9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OCCCCCCCCCBr
InChIInChI=1S/C26H32BrClO4/c1-26(2,25(30)31-19-9-7-5-3-4-6-8-18-27)32-23-16-12-21(13-17-23)24(29)20-10-14-22(28)15-11-20/h10-17H,3-9,18-19H2,1-2H3
InChIKeyPHASHMMJOZMIIN-UHFFFAOYSA-N
MW523.90 g/mol
LogP7.40
Rot. Bonds14

About 9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate (PubChem CID 141493265) has the molecular formula C26H32BrClO4 and a molecular weight of 523.90 g/mol. Its IUPAC name is 9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Name9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
PubChem CID141493265
Molecular FormulaC26H32BrClO4
Molecular Weight523.90 g/mol
Exact Mass522.12
IUPAC Name9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OCCCCCCCCCBr
InChIInChI=1S/C26H32BrClO4/c1-26(2,25(30)31-19-9-7-5-3-4-6-8-18-27)32-23-16-12-21(13-17-23)24(29)20-10-14-22(28)15-11-20/h10-17H,3-9,18-19H2,1-2H3
InChIKeyPHASHMMJOZMIIN-UHFFFAOYSA-N
XLogP7.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.90
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The IUPAC name of 9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate (CID 141493265) is 9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for 9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The canonical SMILES for 9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate is CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OCCCCCCCCCBr.
What is the InChIKey of 9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The InChIKey is PHASHMMJOZMIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrClO4/c1-26(2,25(30)31-19-9-7-5-3-4-6-8-18-27)32-23-16-12-21(13-17-23)24(29)20-10-14-22(28)15-11-20/h10-17H,3-9,18-19H2,1-2H3.
What are the key properties of 9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate has a molecular weight of 523.90 g/mol, XLogP of 7.40, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 141493265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).