methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate

C19H21BrO4 — CID 54541902

IUPACmethyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate
SMILESCOC(=O)c1ccc(OCc2ccccc2)cc1OCCCCBr
InChIInChI=1S/C19H21BrO4/c1-22-19(21)17-10-9-16(13-18(17)23-12-6-5-11-20)24-14-15-7-3-2-4-8-15/h2-4,7-10,13H,5-6,11-12,14H2,1H3
InChIKeyZDUOKQRWFKHWTF-UHFFFAOYSA-N
MW393.28 g/mol
LogP4.61
Rot. Bonds9

About methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate

methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate (PubChem CID 54541902) has the molecular formula C19H21BrO4 and a molecular weight of 393.28 g/mol. Its IUPAC name is methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate
PubChem CID54541902
Molecular FormulaC19H21BrO4
Molecular Weight393.28 g/mol
Exact Mass392.06
IUPAC Namemethyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate
SMILESCOC(=O)c1ccc(OCc2ccccc2)cc1OCCCCBr
InChIInChI=1S/C19H21BrO4/c1-22-19(21)17-10-9-16(13-18(17)23-12-6-5-11-20)24-14-15-7-3-2-4-8-15/h2-4,7-10,13H,5-6,11-12,14H2,1H3
InChIKeyZDUOKQRWFKHWTF-UHFFFAOYSA-N
XLogP4.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(4-bromobutoxy)benzoate
CID 11066070
methyl 2-phenylmethoxy-4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 10596554
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
[2-(3-bromopropoxy)-4-methoxy-6-phenylmethoxyphenyl]-(4-phenylmethoxyphenyl)methanone
CID 71455011
dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate
CID 167279907
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
CID 139559458
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
methyl 3-methoxy-7-phenylmethoxynaphthalene-2-carboxylate
CID 54308363
methyl 4-methoxy-2-(2-phenoxyethoxy)benzoate
CID 78766507

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate?
The IUPAC name of methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate (CID 54541902) is methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate.
What is the SMILES notation for methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate?
The canonical SMILES for methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate is COC(=O)c1ccc(OCc2ccccc2)cc1OCCCCBr.
What is the InChIKey of methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate?
The InChIKey is ZDUOKQRWFKHWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO4/c1-22-19(21)17-10-9-16(13-18(17)23-12-6-5-11-20)24-14-15-7-3-2-4-8-15/h2-4,7-10,13H,5-6,11-12,14H2,1H3.
What are the key properties of methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate?
methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate has a molecular weight of 393.28 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate is sourced from PubChem (CID 54541902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).