methyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate

C37H39BrO8 — CID 159523524

IUPACmethyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate
SMILESCCOc1cc(OCc2ccccc2)c(Br)cc1C(=O)OC.CCOc1cc(OCc2ccccc2)c(C2CC2)cc1C(=O)OC
InChIInChI=1S/C20H22O4.C17H17BrO4/c1-3-23-19-12-18(24-13-14-7-5-4-6-8-14)16(15-9-10-15)11-17(19)20(21)22-2;1-3-21-15-10-16(14(18)9-13(15)17(19)20-2)22-11-12-7-5-4-6-8-12/h4-8,11-12,15H,3,9-10,13H2,1-2H3;4-10H,3,11H2,1-2H3
InChIKeyMCCIQCQXNJZAIO-UHFFFAOYSA-N
MW691.62 g/mol
LogP8.54
Rot. Bonds13

About methyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate

methyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate (PubChem CID 159523524) has the molecular formula C37H39BrO8 and a molecular weight of 691.62 g/mol. Its IUPAC name is methyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate
PubChem CID159523524
Molecular FormulaC37H39BrO8
Molecular Weight691.62 g/mol
Exact Mass690.18
IUPAC Namemethyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate
SMILESCCOc1cc(OCc2ccccc2)c(Br)cc1C(=O)OC.CCOc1cc(OCc2ccccc2)c(C2CC2)cc1C(=O)OC
InChIInChI=1S/C20H22O4.C17H17BrO4/c1-3-23-19-12-18(24-13-14-7-5-4-6-8-14)16(15-9-10-15)11-17(19)20(21)22-2;1-3-21-15-10-16(14(18)9-13(15)17(19)20-2)22-11-12-7-5-4-6-8-12/h4-8,11-12,15H,3,9-10,13H2,1-2H3;4-10H,3,11H2,1-2H3
InChIKeyMCCIQCQXNJZAIO-UHFFFAOYSA-N
XLogP8.54
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.62
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate?
The IUPAC name of methyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate (CID 159523524) is methyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for methyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate?
The canonical SMILES for methyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate is CCOc1cc(OCc2ccccc2)c(Br)cc1C(=O)OC.CCOc1cc(OCc2ccccc2)c(C2CC2)cc1C(=O)OC.
What is the InChIKey of methyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate?
The InChIKey is MCCIQCQXNJZAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4.C17H17BrO4/c1-3-23-19-12-18(24-13-14-7-5-4-6-8-14)16(15-9-10-15)11-17(19)20(21)22-2;1-3-21-15-10-16(14(18)9-13(15)17(19)20-2)22-11-12-7-5-4-6-8-12/h4-8,11-12,15H,3,9-10,13H2,1-2H3;4-10H,3,11H2,1-2H3.
What are the key properties of methyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate?
methyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate has a molecular weight of 691.62 g/mol, XLogP of 8.54, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 159523524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).