[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate

C17H15BrO3 — CID 2565891

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccccc2Br)c1
InChIInChI=1S/C17H15BrO3/c1-11-7-8-12(2)14(9-11)16(19)10-21-17(20)13-5-3-4-6-15(13)18/h3-9H,10H2,1-2H3
InChIKeyDNNWIBOTPJNDIS-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.11
Rot. Bonds4

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate (PubChem CID 2565891) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate
PubChem CID2565891
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccccc2Br)c1
InChIInChI=1S/C17H15BrO3/c1-11-7-8-12(2)14(9-11)16(19)10-21-17(20)13-5-3-4-6-15(13)18/h3-9H,10H2,1-2H3
InChIKeyDNNWIBOTPJNDIS-UHFFFAOYSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-bromophenyl)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2345743
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 8894072
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 46641142
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520073
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515362
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2513375
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 7775273
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498032
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
CID 46803606

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate (CID 2565891) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate is Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2Br)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate?
The InChIKey is DNNWIBOTPJNDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-11-7-8-12(2)14(9-11)16(19)10-21-17(20)13-5-3-4-6-15(13)18/h3-9H,10H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate has a molecular weight of 347.21 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate is sourced from PubChem (CID 2565891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).