methyl 5-bromo-4-cyclopropyl-2-propan-2-yloxybenzoate;methyl 4,5-dicyclopropyl-2-propan-2-yloxybenzoate

C31H39BrO6 — CID 161430009

IUPACmethyl 5-bromo-4-cyclopropyl-2-propan-2-yloxybenzoate;methyl 4,5-dicyclopropyl-2-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(Br)c(C2CC2)cc1OC(C)C.COC(=O)c1cc(C2CC2)c(C2CC2)cc1OC(C)C
InChIInChI=1S/C17H22O3.C14H17BrO3/c1-10(2)20-16-9-14(12-6-7-12)13(11-4-5-11)8-15(16)17(18)19-3;1-8(2)18-13-7-10(9-4-5-9)12(15)6-11(13)14(16)17-3/h8-12H,4-7H2,1-3H3;6-9H,4-5H2,1-3H3
InChIKeyVXWOKCTUNHJRKF-UHFFFAOYSA-N
MW587.55 g/mol
LogP7.92
Rot. Bonds9

About methyl 5-bromo-4-cyclopropyl-2-propan-2-yloxybenzoate;methyl 4,5-dicyclopropyl-2-propan-2-yloxybenzoate

methyl 5-bromo-4-cyclopropyl-2-propan-2-yloxybenzoate;methyl 4,5-dicyclopropyl-2-propan-2-yloxybenzoate (PubChem CID 161430009) has the molecular formula C31H39BrO6 and a molecular weight of 587.55 g/mol. Its IUPAC name is methyl 5-bromo-4-cyclopropyl-2-propan-2-yloxybenzoate;methyl 4,5-dicyclopropyl-2-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-4-cyclopropyl-2-propan-2-yloxybenzoate;methyl 4,5-dicyclopropyl-2-propan-2-yloxybenzoate
PubChem CID161430009
Molecular FormulaC31H39BrO6
Molecular Weight587.55 g/mol
Exact Mass586.19
IUPAC Namemethyl 5-bromo-4-cyclopropyl-2-propan-2-yloxybenzoate;methyl 4,5-dicyclopropyl-2-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(Br)c(C2CC2)cc1OC(C)C.COC(=O)c1cc(C2CC2)c(C2CC2)cc1OC(C)C
InChIInChI=1S/C17H22O3.C14H17BrO3/c1-10(2)20-16-9-14(12-6-7-12)13(11-4-5-11)8-15(16)17(18)19-3;1-8(2)18-13-7-10(9-4-5-9)12(15)6-11(13)14(16)17-3/h8-12H,4-7H2,1-3H3;6-9H,4-5H2,1-3H3
InChIKeyVXWOKCTUNHJRKF-UHFFFAOYSA-N
XLogP7.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.55
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-bromo-4-cyclopropyl-2-propan-2-yloxybenzoate;methyl 4,5-dicyclopropyl-2-propan-2-yloxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-amino-5-cyclopropyl-2-propan-2-yloxybenzoate
CID 162370002
methyl 4-cyclopropyl-2-propan-2-yloxybenzoate
CID 90423653
methyl 5-bromo-4-cyclopropyl-2-ethoxybenzoate;methyl 4-cyclopropyl-2-ethoxybenzoate
CID 158143145
dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate
CID 13411242
methyl (4R)-4-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51421136
methyl 2-amino-4,5-di(propan-2-yloxy)benzoate
CID 82553168
methyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate
CID 159523524
methyl 5-bromo-2-(difluoromethoxy)-4-formylbenzoate
CID 171011223
methyl 5-bromo-2-propan-2-yloxypyridine-4-carboxylate
CID 86723769
methyl 4-bromo-6-cyclopropylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 167523111
methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate
CID 63451581
methyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 156644034

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-cyclopropyl-2-propan-2-yloxybenzoate;methyl 4,5-dicyclopropyl-2-propan-2-yloxybenzoate?
The IUPAC name of methyl 5-bromo-4-cyclopropyl-2-propan-2-yloxybenzoate;methyl 4,5-dicyclopropyl-2-propan-2-yloxybenzoate (CID 161430009) is methyl 5-bromo-4-cyclopropyl-2-propan-2-yloxybenzoate;methyl 4,5-dicyclopropyl-2-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 5-bromo-4-cyclopropyl-2-propan-2-yloxybenzoate;methyl 4,5-dicyclopropyl-2-propan-2-yloxybenzoate?
The canonical SMILES for methyl 5-bromo-4-cyclopropyl-2-propan-2-yloxybenzoate;methyl 4,5-dicyclopropyl-2-propan-2-yloxybenzoate is COC(=O)c1cc(Br)c(C2CC2)cc1OC(C)C.COC(=O)c1cc(C2CC2)c(C2CC2)cc1OC(C)C.
What is the InChIKey of methyl 5-bromo-4-cyclopropyl-2-propan-2-yloxybenzoate;methyl 4,5-dicyclopropyl-2-propan-2-yloxybenzoate?
The InChIKey is VXWOKCTUNHJRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3.C14H17BrO3/c1-10(2)20-16-9-14(12-6-7-12)13(11-4-5-11)8-15(16)17(18)19-3;1-8(2)18-13-7-10(9-4-5-9)12(15)6-11(13)14(16)17-3/h8-12H,4-7H2,1-3H3;6-9H,4-5H2,1-3H3.
What are the key properties of methyl 5-bromo-4-cyclopropyl-2-propan-2-yloxybenzoate;methyl 4,5-dicyclopropyl-2-propan-2-yloxybenzoate?
methyl 5-bromo-4-cyclopropyl-2-propan-2-yloxybenzoate;methyl 4,5-dicyclopropyl-2-propan-2-yloxybenzoate has a molecular weight of 587.55 g/mol, XLogP of 7.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-cyclopropyl-2-propan-2-yloxybenzoate;methyl 4,5-dicyclopropyl-2-propan-2-yloxybenzoate is sourced from PubChem (CID 161430009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).