methyl 2-[3-(3-bromophenyl)-3-oxopropyl]-3-methylbenzoate

C18H17BrO3 — CID 141425299

IUPACmethyl 2-[3-(3-bromophenyl)-3-oxopropyl]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1CCC(=O)c1cccc(Br)c1
InChIInChI=1S/C18H17BrO3/c1-12-5-3-8-16(18(21)22-2)15(12)9-10-17(20)13-6-4-7-14(19)11-13/h3-8,11H,9-10H2,1-2H3
InChIKeyWGUQFYRTARUDCC-UHFFFAOYSA-N
MW361.24 g/mol
LogP4.36
Rot. Bonds5

About methyl 2-[3-(3-bromophenyl)-3-oxopropyl]-3-methylbenzoate

methyl 2-[3-(3-bromophenyl)-3-oxopropyl]-3-methylbenzoate (PubChem CID 141425299) has the molecular formula C18H17BrO3 and a molecular weight of 361.24 g/mol. Its IUPAC name is methyl 2-[3-(3-bromophenyl)-3-oxopropyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[3-(3-bromophenyl)-3-oxopropyl]-3-methylbenzoate
PubChem CID141425299
Molecular FormulaC18H17BrO3
Molecular Weight361.24 g/mol
Exact Mass360.04
IUPAC Namemethyl 2-[3-(3-bromophenyl)-3-oxopropyl]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1CCC(=O)c1cccc(Br)c1
InChIInChI=1S/C18H17BrO3/c1-12-5-3-8-16(18(21)22-2)15(12)9-10-17(20)13-6-4-7-14(19)11-13/h3-8,11H,9-10H2,1-2H3
InChIKeyWGUQFYRTARUDCC-UHFFFAOYSA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-bromophenyl)-3-oxopropyl]-3-methylbenzoate?
The IUPAC name of methyl 2-[3-(3-bromophenyl)-3-oxopropyl]-3-methylbenzoate (CID 141425299) is methyl 2-[3-(3-bromophenyl)-3-oxopropyl]-3-methylbenzoate.
What is the SMILES notation for methyl 2-[3-(3-bromophenyl)-3-oxopropyl]-3-methylbenzoate?
The canonical SMILES for methyl 2-[3-(3-bromophenyl)-3-oxopropyl]-3-methylbenzoate is COC(=O)c1cccc(C)c1CCC(=O)c1cccc(Br)c1.
What is the InChIKey of methyl 2-[3-(3-bromophenyl)-3-oxopropyl]-3-methylbenzoate?
The InChIKey is WGUQFYRTARUDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO3/c1-12-5-3-8-16(18(21)22-2)15(12)9-10-17(20)13-6-4-7-14(19)11-13/h3-8,11H,9-10H2,1-2H3.
What are the key properties of methyl 2-[3-(3-bromophenyl)-3-oxopropyl]-3-methylbenzoate?
methyl 2-[3-(3-bromophenyl)-3-oxopropyl]-3-methylbenzoate has a molecular weight of 361.24 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-bromophenyl)-3-oxopropyl]-3-methylbenzoate is sourced from PubChem (CID 141425299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).