methyl 5-bromo-4-cyclopropyl-2-ethoxybenzoate;methyl 4-cyclopropyl-2-ethoxybenzoate

C26H31BrO6 — CID 158143145

IUPACmethyl 5-bromo-4-cyclopropyl-2-ethoxybenzoate;methyl 4-cyclopropyl-2-ethoxybenzoate
SMILESCCOc1cc(C2CC2)c(Br)cc1C(=O)OC.CCOc1cc(C2CC2)ccc1C(=O)OC
InChIInChI=1S/C13H15BrO3.C13H16O3/c1-3-17-12-7-9(8-4-5-8)11(14)6-10(12)13(15)16-2;1-3-16-12-8-10(9-4-5-9)6-7-11(12)13(14)15-2/h6-8H,3-5H2,1-2H3;6-9H,3-5H2,1-2H3
InChIKeyFUEODTLAKGTADM-UHFFFAOYSA-N
MW519.43 g/mol
LogP6.26
Rot. Bonds8

About methyl 5-bromo-4-cyclopropyl-2-ethoxybenzoate;methyl 4-cyclopropyl-2-ethoxybenzoate

methyl 5-bromo-4-cyclopropyl-2-ethoxybenzoate;methyl 4-cyclopropyl-2-ethoxybenzoate (PubChem CID 158143145) has the molecular formula C26H31BrO6 and a molecular weight of 519.43 g/mol. Its IUPAC name is methyl 5-bromo-4-cyclopropyl-2-ethoxybenzoate;methyl 4-cyclopropyl-2-ethoxybenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-4-cyclopropyl-2-ethoxybenzoate;methyl 4-cyclopropyl-2-ethoxybenzoate
PubChem CID158143145
Molecular FormulaC26H31BrO6
Molecular Weight519.43 g/mol
Exact Mass518.13
IUPAC Namemethyl 5-bromo-4-cyclopropyl-2-ethoxybenzoate;methyl 4-cyclopropyl-2-ethoxybenzoate
SMILESCCOc1cc(C2CC2)c(Br)cc1C(=O)OC.CCOc1cc(C2CC2)ccc1C(=O)OC
InChIInChI=1S/C13H15BrO3.C13H16O3/c1-3-17-12-7-9(8-4-5-8)11(14)6-10(12)13(15)16-2;1-3-16-12-8-10(9-4-5-9)6-7-11(12)13(14)15-2/h6-8H,3-5H2,1-2H3;6-9H,3-5H2,1-2H3
InChIKeyFUEODTLAKGTADM-UHFFFAOYSA-N
XLogP6.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.43
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate
CID 159523524
4-cyclopropyl-2-ethoxybenzoyl chloride
CID 86612889
methyl 5-bromo-4-cyclopropyl-2-propan-2-yloxybenzoate;methyl 4,5-dicyclopropyl-2-propan-2-yloxybenzoate
CID 161430009
methyl 4-cyclopropyl-2-propan-2-yloxybenzoate
CID 90423653
methyl 5-bromo-2-ethoxy-4-(2-fluorophenyl)benzoate
CID 90423205
methyl 5-bromo-2-(4-cyclopropyl-2-methoxybenzoyl)benzoate
CID 166151391
methyl 4-(4-methoxycyclohexyl)-2-methylbenzoate
CID 67159282
methyl 3-cyclopropyl-5-ethoxy-4-iodobenzoate
CID 90423123
(2-bromo-5-cyclopropylphenyl) acetate
CID 150310157
methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591
4-(3,4-diethoxyphenyl)cyclohexan-1-ol
CID 116989261
methyl 2-ethoxy-4-(2-methoxypropan-2-yl)benzoate
CID 67071349

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-cyclopropyl-2-ethoxybenzoate;methyl 4-cyclopropyl-2-ethoxybenzoate?
The IUPAC name of methyl 5-bromo-4-cyclopropyl-2-ethoxybenzoate;methyl 4-cyclopropyl-2-ethoxybenzoate (CID 158143145) is methyl 5-bromo-4-cyclopropyl-2-ethoxybenzoate;methyl 4-cyclopropyl-2-ethoxybenzoate.
What is the SMILES notation for methyl 5-bromo-4-cyclopropyl-2-ethoxybenzoate;methyl 4-cyclopropyl-2-ethoxybenzoate?
The canonical SMILES for methyl 5-bromo-4-cyclopropyl-2-ethoxybenzoate;methyl 4-cyclopropyl-2-ethoxybenzoate is CCOc1cc(C2CC2)c(Br)cc1C(=O)OC.CCOc1cc(C2CC2)ccc1C(=O)OC.
What is the InChIKey of methyl 5-bromo-4-cyclopropyl-2-ethoxybenzoate;methyl 4-cyclopropyl-2-ethoxybenzoate?
The InChIKey is FUEODTLAKGTADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3.C13H16O3/c1-3-17-12-7-9(8-4-5-8)11(14)6-10(12)13(15)16-2;1-3-16-12-8-10(9-4-5-9)6-7-11(12)13(14)15-2/h6-8H,3-5H2,1-2H3;6-9H,3-5H2,1-2H3.
What are the key properties of methyl 5-bromo-4-cyclopropyl-2-ethoxybenzoate;methyl 4-cyclopropyl-2-ethoxybenzoate?
methyl 5-bromo-4-cyclopropyl-2-ethoxybenzoate;methyl 4-cyclopropyl-2-ethoxybenzoate has a molecular weight of 519.43 g/mol, XLogP of 6.26, 8 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-ethoxybenzoate;methyl 4-cyclopropyl-2-ethoxybenzoate is sourced from PubChem (CID 158143145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).