methyl 3-[[2-(8-bromo-2-methoxycarbonyloctyl)phenoxy]methyl]benzoate

C25H31BrO5 — CID 67694780

IUPACmethyl 3-[[2-(8-bromo-2-methoxycarbonyloctyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccccc2CC(CCCCCCBr)C(=O)OC)c1
InChIInChI=1S/C25H31BrO5/c1-29-24(27)21-13-9-10-19(16-21)18-31-23-14-7-6-11-20(23)17-22(25(28)30-2)12-5-3-4-8-15-26/h6-7,9-11,13-14,16,22H,3-5,8,12,15,17-18H2,1-2H3
InChIKeyMKSUUYKCSOPKEZ-UHFFFAOYSA-N
MW491.42 g/mol
LogP5.73
Rot. Bonds13

About methyl 3-[[2-(8-bromo-2-methoxycarbonyloctyl)phenoxy]methyl]benzoate

methyl 3-[[2-(8-bromo-2-methoxycarbonyloctyl)phenoxy]methyl]benzoate (PubChem CID 67694780) has the molecular formula C25H31BrO5 and a molecular weight of 491.42 g/mol. Its IUPAC name is methyl 3-[[2-(8-bromo-2-methoxycarbonyloctyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(8-bromo-2-methoxycarbonyloctyl)phenoxy]methyl]benzoate
PubChem CID67694780
Molecular FormulaC25H31BrO5
Molecular Weight491.42 g/mol
Exact Mass490.14
IUPAC Namemethyl 3-[[2-(8-bromo-2-methoxycarbonyloctyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccccc2CC(CCCCCCBr)C(=O)OC)c1
InChIInChI=1S/C25H31BrO5/c1-29-24(27)21-13-9-10-19(16-21)18-31-23-14-7-6-11-20(23)17-22(25(28)30-2)12-5-3-4-8-15-26/h6-7,9-11,13-14,16,22H,3-5,8,12,15,17-18H2,1-2H3
InChIKeyMKSUUYKCSOPKEZ-UHFFFAOYSA-N
XLogP5.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.42
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[2-(difluoromethyl)phenoxy]methyl]benzoate
CID 155146099
tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate
CID 68667374
methyl 3-[[2-(2-methylprop-1-enyl)phenoxy]methyl]benzoate
CID 10827780
3-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987653
methyl 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate
CID 126680550
methyl 4-amino-3-[(3-methylphenyl)methoxy]benzoate
CID 43380191
methyl 3-[[2-(4-fluorophenyl)acetyl]oxymethyl]benzoate
CID 78760155
methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
CID 69315585
methyl 3-hydroxy-4-[2-(2-phenylmethoxyphenyl)ethyl]benzoate
CID 18973865
methyl 3-(3-phenylpropanoyloxymethyl)benzoate
CID 78759984
methyl 3-[[2-[(2-methylphenyl)carbamoyl]phenoxy]methyl]benzoate
CID 2995814
methyl 3-[(4-methylbenzoyl)oxymethyl]benzoate
CID 78759931

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(8-bromo-2-methoxycarbonyloctyl)phenoxy]methyl]benzoate?
The IUPAC name of methyl 3-[[2-(8-bromo-2-methoxycarbonyloctyl)phenoxy]methyl]benzoate (CID 67694780) is methyl 3-[[2-(8-bromo-2-methoxycarbonyloctyl)phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(8-bromo-2-methoxycarbonyloctyl)phenoxy]methyl]benzoate?
The canonical SMILES for methyl 3-[[2-(8-bromo-2-methoxycarbonyloctyl)phenoxy]methyl]benzoate is COC(=O)c1cccc(COc2ccccc2CC(CCCCCCBr)C(=O)OC)c1.
What is the InChIKey of methyl 3-[[2-(8-bromo-2-methoxycarbonyloctyl)phenoxy]methyl]benzoate?
The InChIKey is MKSUUYKCSOPKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrO5/c1-29-24(27)21-13-9-10-19(16-21)18-31-23-14-7-6-11-20(23)17-22(25(28)30-2)12-5-3-4-8-15-26/h6-7,9-11,13-14,16,22H,3-5,8,12,15,17-18H2,1-2H3.
What are the key properties of methyl 3-[[2-(8-bromo-2-methoxycarbonyloctyl)phenoxy]methyl]benzoate?
methyl 3-[[2-(8-bromo-2-methoxycarbonyloctyl)phenoxy]methyl]benzoate has a molecular weight of 491.42 g/mol, XLogP of 5.73, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(8-bromo-2-methoxycarbonyloctyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 67694780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).