(2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate

C17H15BrCl2O2 — CID 17187782

IUPAC(2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate
SMILESCCC(C)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C17H15BrCl2O2/c1-3-10(2)11-4-7-16(14(18)8-11)22-17(21)13-6-5-12(19)9-15(13)20/h4-10H,3H2,1-2H3
InChIKeyNLLDSHSQRMBCGG-UHFFFAOYSA-N
MW402.12 g/mol
LogP6.49
Rot. Bonds4

About (2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate

(2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate (PubChem CID 17187782) has the molecular formula C17H15BrCl2O2 and a molecular weight of 402.12 g/mol. Its IUPAC name is (2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate.

Molecular Properties

Compound Name(2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate
PubChem CID17187782
Molecular FormulaC17H15BrCl2O2
Molecular Weight402.12 g/mol
Exact Mass399.96
IUPAC Name(2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate
SMILESCCC(C)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C17H15BrCl2O2/c1-3-10(2)11-4-7-16(14(18)8-11)22-17(21)13-6-5-12(19)9-15(13)20/h4-10H,3H2,1-2H3
InChIKeyNLLDSHSQRMBCGG-UHFFFAOYSA-N
XLogP6.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.12
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate
CID 17187784
(2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate
CID 17187856
2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide
CID 17189744
(2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate
CID 17187790
(2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 17187830
(2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 17187839
2-(2-bromo-4-butan-2-ylphenoxy)-N-[(2-chlorophenyl)methyl]acetamide
CID 17194226
2-(2,4-dibromophenoxy)-1-(2,4-dichlorophenyl)propan-1-one
CID 63567272
2-(2-bromo-4-butan-2-ylphenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 46761764
(2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate
CID 4766628
2-(2-bromo-4-fluorophenoxy)-1-(2,4-dichlorophenyl)propan-1-one
CID 63567423
(3-bromo-4-chlorophenyl)-(4-butan-2-ylphenyl)methanol
CID 107991127

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate?
The IUPAC name of (2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate (CID 17187782) is (2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate.
What is the SMILES notation for (2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate?
The canonical SMILES for (2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate is CCC(C)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(Br)c1.
What is the InChIKey of (2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate?
The InChIKey is NLLDSHSQRMBCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrCl2O2/c1-3-10(2)11-4-7-16(14(18)8-11)22-17(21)13-6-5-12(19)9-15(13)20/h4-10H,3H2,1-2H3.
What are the key properties of (2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate?
(2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate has a molecular weight of 402.12 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate is sourced from PubChem (CID 17187782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).