(2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate

C17H16BrClO2 — CID 17187784

IUPAC(2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate
SMILESCCC(C)c1ccc(OC(=O)c2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C17H16BrClO2/c1-3-11(2)13-6-9-16(15(18)10-13)21-17(20)12-4-7-14(19)8-5-12/h4-11H,3H2,1-2H3
InChIKeyDUBICNCQIIAZFJ-UHFFFAOYSA-N
MW367.67 g/mol
LogP5.84
Rot. Bonds4

About (2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate

(2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate (PubChem CID 17187784) has the molecular formula C17H16BrClO2 and a molecular weight of 367.67 g/mol. Its IUPAC name is (2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate.

Molecular Properties

Compound Name(2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate
PubChem CID17187784
Molecular FormulaC17H16BrClO2
Molecular Weight367.67 g/mol
Exact Mass366.00
IUPAC Name(2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate
SMILESCCC(C)c1ccc(OC(=O)c2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C17H16BrClO2/c1-3-11(2)13-6-9-16(15(18)10-13)21-17(20)12-4-7-14(19)8-5-12/h4-11H,3H2,1-2H3
InChIKeyDUBICNCQIIAZFJ-UHFFFAOYSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.67
LogP ≤ 55.84
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) 2,4-dichlorobenzoate
CID 17187782
(2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 17187830
(2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate
CID 17187790
2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide
CID 17189744
(2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate
CID 17187856
(2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate
CID 836524
(2-bromo-4-formylphenyl) 4-chlorobenzoate
CID 4766641
propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate
CID 17189488
(2-bromo-4-ethylphenyl) 4-propan-2-yloxybenzoate
CID 23011933
(2-bromo-4-methylphenyl) 4-ethylbenzoate
CID 19225901
propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17189749
(2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 17187839

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate?
The IUPAC name of (2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate (CID 17187784) is (2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate.
What is the SMILES notation for (2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate?
The canonical SMILES for (2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate is CCC(C)c1ccc(OC(=O)c2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of (2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate?
The InChIKey is DUBICNCQIIAZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO2/c1-3-11(2)13-6-9-16(15(18)10-13)21-17(20)12-4-7-14(19)8-5-12/h4-11H,3H2,1-2H3.
What are the key properties of (2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate?
(2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate has a molecular weight of 367.67 g/mol, XLogP of 5.84, 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) 4-chlorobenzoate is sourced from PubChem (CID 17187784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).