butyl 2-[4-(bromomethyl)phenyl]benzoate

C18H19BrO2 — CID 68720181

IUPACbutyl 2-[4-(bromomethyl)phenyl]benzoate
SMILESCCCCOC(=O)c1ccccc1-c1ccc(CBr)cc1
InChIInChI=1S/C18H19BrO2/c1-2-3-12-21-18(20)17-7-5-4-6-16(17)15-10-8-14(13-19)9-11-15/h4-11H,2-3,12-13H2,1H3
InChIKeyFPNITEHSRIFETD-UHFFFAOYSA-N
MW347.25 g/mol
LogP5.21
Rot. Bonds6

About butyl 2-[4-(bromomethyl)phenyl]benzoate

butyl 2-[4-(bromomethyl)phenyl]benzoate (PubChem CID 68720181) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is butyl 2-[4-(bromomethyl)phenyl]benzoate.

Molecular Properties

Compound Namebutyl 2-[4-(bromomethyl)phenyl]benzoate
PubChem CID68720181
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Namebutyl 2-[4-(bromomethyl)phenyl]benzoate
SMILESCCCCOC(=O)c1ccccc1-c1ccc(CBr)cc1
InChIInChI=1S/C18H19BrO2/c1-2-3-12-21-18(20)17-7-5-4-6-16(17)15-10-8-14(13-19)9-11-15/h4-11H,2-3,12-13H2,1H3
InChIKeyFPNITEHSRIFETD-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.25
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

butyl 5-(bromomethyl)-2-phenylbenzoate
CID 54057379
nonyl 2-(4-methylphenyl)benzoate
CID 90306403
butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate
CID 69286308
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
butyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate
CID 67912201
dibutyl benzene-1,2-dicarboxylate;2-(2-hydroxyethoxy)ethanol
CID 21326814
sodium 2-butoxycarbonylphenolate
CID 101317857
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-(bromomethyl)phenyl]benzoate?
The IUPAC name of butyl 2-[4-(bromomethyl)phenyl]benzoate (CID 68720181) is butyl 2-[4-(bromomethyl)phenyl]benzoate.
What is the SMILES notation for butyl 2-[4-(bromomethyl)phenyl]benzoate?
The canonical SMILES for butyl 2-[4-(bromomethyl)phenyl]benzoate is CCCCOC(=O)c1ccccc1-c1ccc(CBr)cc1.
What is the InChIKey of butyl 2-[4-(bromomethyl)phenyl]benzoate?
The InChIKey is FPNITEHSRIFETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-2-3-12-21-18(20)17-7-5-4-6-16(17)15-10-8-14(13-19)9-11-15/h4-11H,2-3,12-13H2,1H3.
What are the key properties of butyl 2-[4-(bromomethyl)phenyl]benzoate?
butyl 2-[4-(bromomethyl)phenyl]benzoate has a molecular weight of 347.25 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-(bromomethyl)phenyl]benzoate is sourced from PubChem (CID 68720181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).