methyl 5-bromo-2-(4-cyclopropyl-2-methoxybenzoyl)benzoate

C19H17BrO4 — CID 166151391

IUPACmethyl 5-bromo-2-(4-cyclopropyl-2-methoxybenzoyl)benzoate
SMILESCOC(=O)c1cc(Br)ccc1C(=O)c1ccc(C2CC2)cc1OC
InChIInChI=1S/C19H17BrO4/c1-23-17-9-12(11-3-4-11)5-7-15(17)18(21)14-8-6-13(20)10-16(14)19(22)24-2/h5-11H,3-4H2,1-2H3
InChIKeyMFACOXCOJNCUIL-UHFFFAOYSA-N
MW389.25 g/mol
LogP4.35
Rot. Bonds5

About methyl 5-bromo-2-(4-cyclopropyl-2-methoxybenzoyl)benzoate

methyl 5-bromo-2-(4-cyclopropyl-2-methoxybenzoyl)benzoate (PubChem CID 166151391) has the molecular formula C19H17BrO4 and a molecular weight of 389.25 g/mol. Its IUPAC name is methyl 5-bromo-2-(4-cyclopropyl-2-methoxybenzoyl)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(4-cyclopropyl-2-methoxybenzoyl)benzoate
PubChem CID166151391
Molecular FormulaC19H17BrO4
Molecular Weight389.25 g/mol
Exact Mass388.03
IUPAC Namemethyl 5-bromo-2-(4-cyclopropyl-2-methoxybenzoyl)benzoate
SMILESCOC(=O)c1cc(Br)ccc1C(=O)c1ccc(C2CC2)cc1OC
InChIInChI=1S/C19H17BrO4/c1-23-17-9-12(11-3-4-11)5-7-15(17)18(21)14-8-6-13(20)10-16(14)19(22)24-2/h5-11H,3-4H2,1-2H3
InChIKeyMFACOXCOJNCUIL-UHFFFAOYSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(4-cyclopropyl-2-methoxybenzoyl)benzoate?
The IUPAC name of methyl 5-bromo-2-(4-cyclopropyl-2-methoxybenzoyl)benzoate (CID 166151391) is methyl 5-bromo-2-(4-cyclopropyl-2-methoxybenzoyl)benzoate.
What is the SMILES notation for methyl 5-bromo-2-(4-cyclopropyl-2-methoxybenzoyl)benzoate?
The canonical SMILES for methyl 5-bromo-2-(4-cyclopropyl-2-methoxybenzoyl)benzoate is COC(=O)c1cc(Br)ccc1C(=O)c1ccc(C2CC2)cc1OC.
What is the InChIKey of methyl 5-bromo-2-(4-cyclopropyl-2-methoxybenzoyl)benzoate?
The InChIKey is MFACOXCOJNCUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO4/c1-23-17-9-12(11-3-4-11)5-7-15(17)18(21)14-8-6-13(20)10-16(14)19(22)24-2/h5-11H,3-4H2,1-2H3.
What are the key properties of methyl 5-bromo-2-(4-cyclopropyl-2-methoxybenzoyl)benzoate?
methyl 5-bromo-2-(4-cyclopropyl-2-methoxybenzoyl)benzoate has a molecular weight of 389.25 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(4-cyclopropyl-2-methoxybenzoyl)benzoate is sourced from PubChem (CID 166151391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).