propan-2-yl 3-bromo-2-methoxy-5-phenylbenzoate

C17H17BrO3 — CID 50882965

IUPACpropan-2-yl 3-bromo-2-methoxy-5-phenylbenzoate
SMILESCOc1c(Br)cc(-c2ccccc2)cc1C(=O)OC(C)C
InChIInChI=1S/C17H17BrO3/c1-11(2)21-17(19)14-9-13(10-15(18)16(14)20-3)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyIGSXFIDAAPFJGD-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.69
Rot. Bonds4

About propan-2-yl 3-bromo-2-methoxy-5-phenylbenzoate

propan-2-yl 3-bromo-2-methoxy-5-phenylbenzoate (PubChem CID 50882965) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is propan-2-yl 3-bromo-2-methoxy-5-phenylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 3-bromo-2-methoxy-5-phenylbenzoate
PubChem CID50882965
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Namepropan-2-yl 3-bromo-2-methoxy-5-phenylbenzoate
SMILESCOc1c(Br)cc(-c2ccccc2)cc1C(=O)OC(C)C
InChIInChI=1S/C17H17BrO3/c1-11(2)21-17(19)14-9-13(10-15(18)16(14)20-3)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyIGSXFIDAAPFJGD-UHFFFAOYSA-N
XLogP4.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-methoxy-5-phenylbenzoic acid
CID 50882923
propan-2-yl 2-bromo-6-(3-bromo-5-phenyl-2-propan-2-yloxycarbonylphenyl)-4-phenylbenzoate
CID 101421140
2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid
CID 117100492
methyl 2-methoxy-3,5-diphenylbenzoate
CID 142693331
propan-2-yl 4-[(3,5-dibromo-2-methoxybenzoyl)amino]benzoate
CID 17050274
1-(2-bromo-4-methoxyphenyl)ethanone;1-(2-bromo-4-phenylphenyl)ethanone
CID 70275745
propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 1379079
4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 57303644
propan-2-yl 4-(2,3-diphenyl-4-propan-2-yloxycarbonylphenoxy)-2,3-diphenylbenzoate
CID 141433722
5-phenyl-2-propan-2-yloxybenzoic acid
CID 83969126
propan-2-yl 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46538389
3,5-dibromo-2-methoxybenzoic acid
CID 643392

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-bromo-2-methoxy-5-phenylbenzoate?
The IUPAC name of propan-2-yl 3-bromo-2-methoxy-5-phenylbenzoate (CID 50882965) is propan-2-yl 3-bromo-2-methoxy-5-phenylbenzoate.
What is the SMILES notation for propan-2-yl 3-bromo-2-methoxy-5-phenylbenzoate?
The canonical SMILES for propan-2-yl 3-bromo-2-methoxy-5-phenylbenzoate is COc1c(Br)cc(-c2ccccc2)cc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-bromo-2-methoxy-5-phenylbenzoate?
The InChIKey is IGSXFIDAAPFJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-11(2)21-17(19)14-9-13(10-15(18)16(14)20-3)12-7-5-4-6-8-12/h4-11H,1-3H3.
What are the key properties of propan-2-yl 3-bromo-2-methoxy-5-phenylbenzoate?
propan-2-yl 3-bromo-2-methoxy-5-phenylbenzoate has a molecular weight of 349.22 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-bromo-2-methoxy-5-phenylbenzoate is sourced from PubChem (CID 50882965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).