methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate

C17H17BrO4 — CID 137376001

IUPACmethyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate
SMILESCOC(=O)c1cc(Br)c(OCCc2ccccc2)c(OC)c1
InChIInChI=1S/C17H17BrO4/c1-20-15-11-13(17(19)21-2)10-14(18)16(15)22-9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
InChIKeyVBKBSOBWIPGLEH-UHFFFAOYSA-N
MW365.22 g/mol
LogP3.87
Rot. Bonds6

About methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate

methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate (PubChem CID 137376001) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate
PubChem CID137376001
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Namemethyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate
SMILESCOC(=O)c1cc(Br)c(OCCc2ccccc2)c(OC)c1
InChIInChI=1S/C17H17BrO4/c1-20-15-11-13(17(19)21-2)10-14(18)16(15)22-9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
InChIKeyVBKBSOBWIPGLEH-UHFFFAOYSA-N
XLogP3.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid
CID 22684628
3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid
CID 20993010
1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene
CID 43622757
[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine
CID 43622210
methyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate
CID 91679930
5-bromo-3-methoxy-2-(2-phenylethoxy)benzoic acid
CID 20986772
methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 23012301
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
N-benzyl-3-bromo-4,5-dimethoxybenzamide
CID 1008056
3-bromo-5-methoxy-N-phenyl-4-propoxybenzamide
CID 3931758
N-benzyl-3-bromo-4-ethoxy-5-methoxybenzamide
CID 5008946
[3,5-dimethoxy-4-(2-phenylethoxy)phenyl]methanol
CID 43516716

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate?
The IUPAC name of methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate (CID 137376001) is methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate.
What is the SMILES notation for methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate?
The canonical SMILES for methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate is COC(=O)c1cc(Br)c(OCCc2ccccc2)c(OC)c1.
What is the InChIKey of methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate?
The InChIKey is VBKBSOBWIPGLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO4/c1-20-15-11-13(17(19)21-2)10-14(18)16(15)22-9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate?
methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate has a molecular weight of 365.22 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate is sourced from PubChem (CID 137376001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).