methyl 3-(2-bromoethyl)-6-hydroxy-2-methyl-4-(phenylmethoxymethyl)benzoate

C19H21BrO4 — CID 24970735

IUPACmethyl 3-(2-bromoethyl)-6-hydroxy-2-methyl-4-(phenylmethoxymethyl)benzoate
SMILESCOC(=O)c1c(O)cc(COCc2ccccc2)c(CCBr)c1C
InChIInChI=1S/C19H21BrO4/c1-13-16(8-9-20)15(10-17(21)18(13)19(22)23-2)12-24-11-14-6-4-3-5-7-14/h3-7,10,21H,8-9,11-12H2,1-2H3
InChIKeyYVCVNWLDAJKAEK-UHFFFAOYSA-N
MW393.28 g/mol
LogP4.14
Rot. Bonds7

About methyl 3-(2-bromoethyl)-6-hydroxy-2-methyl-4-(phenylmethoxymethyl)benzoate

methyl 3-(2-bromoethyl)-6-hydroxy-2-methyl-4-(phenylmethoxymethyl)benzoate (PubChem CID 24970735) has the molecular formula C19H21BrO4 and a molecular weight of 393.28 g/mol. Its IUPAC name is methyl 3-(2-bromoethyl)-6-hydroxy-2-methyl-4-(phenylmethoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-bromoethyl)-6-hydroxy-2-methyl-4-(phenylmethoxymethyl)benzoate
PubChem CID24970735
Molecular FormulaC19H21BrO4
Molecular Weight393.28 g/mol
Exact Mass392.06
IUPAC Namemethyl 3-(2-bromoethyl)-6-hydroxy-2-methyl-4-(phenylmethoxymethyl)benzoate
SMILESCOC(=O)c1c(O)cc(COCc2ccccc2)c(CCBr)c1C
InChIInChI=1S/C19H21BrO4/c1-13-16(8-9-20)15(10-17(21)18(13)19(22)23-2)12-24-11-14-6-4-3-5-7-14/h3-7,10,21H,8-9,11-12H2,1-2H3
InChIKeyYVCVNWLDAJKAEK-UHFFFAOYSA-N
XLogP4.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-hydroxy-2-(2-hydroxyethyl)-3-methyl-6-phenylmethoxybenzoate
CID 90855197
methyl 2-(2-hydroxyethyl)-3-methyl-4,6-bis(phenylmethoxy)benzoate
CID 90870872
acetic acid;phenylmethoxymethylbenzene
CID 175214238
ethane;phenylmethoxymethylbenzene
CID 90943549
methyl 2-(3-dimethoxyphosphoryl-2-oxopropyl)-6-hydroxy-4-(phenylmethoxymethoxy)benzoate
CID 10479008
methyl 3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoyl]benzoate
CID 55766169
dimethyl 6-hydroxy-4-(methoxymethyl)-3-(2-oxopropyl)benzene-1,2-dicarboxylate
CID 624194
methyl 2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoate
CID 22241445
methyl 3-benzhydryl-6-hydroxy-2,4-dimethylbenzoate
CID 102283436
methyl 2,3-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-4-methylbenzoate
CID 139404388
methyl 4-benzyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 70166553
methyl 2-(2-phenylmethoxyethyl)-1H-indole-3-carboxylate
CID 24988540

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromoethyl)-6-hydroxy-2-methyl-4-(phenylmethoxymethyl)benzoate?
The IUPAC name of methyl 3-(2-bromoethyl)-6-hydroxy-2-methyl-4-(phenylmethoxymethyl)benzoate (CID 24970735) is methyl 3-(2-bromoethyl)-6-hydroxy-2-methyl-4-(phenylmethoxymethyl)benzoate.
What is the SMILES notation for methyl 3-(2-bromoethyl)-6-hydroxy-2-methyl-4-(phenylmethoxymethyl)benzoate?
The canonical SMILES for methyl 3-(2-bromoethyl)-6-hydroxy-2-methyl-4-(phenylmethoxymethyl)benzoate is COC(=O)c1c(O)cc(COCc2ccccc2)c(CCBr)c1C.
What is the InChIKey of methyl 3-(2-bromoethyl)-6-hydroxy-2-methyl-4-(phenylmethoxymethyl)benzoate?
The InChIKey is YVCVNWLDAJKAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO4/c1-13-16(8-9-20)15(10-17(21)18(13)19(22)23-2)12-24-11-14-6-4-3-5-7-14/h3-7,10,21H,8-9,11-12H2,1-2H3.
What are the key properties of methyl 3-(2-bromoethyl)-6-hydroxy-2-methyl-4-(phenylmethoxymethyl)benzoate?
methyl 3-(2-bromoethyl)-6-hydroxy-2-methyl-4-(phenylmethoxymethyl)benzoate has a molecular weight of 393.28 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromoethyl)-6-hydroxy-2-methyl-4-(phenylmethoxymethyl)benzoate is sourced from PubChem (CID 24970735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).