butyl 5-(bromomethyl)-2-phenylbenzoate

C18H19BrO2 — CID 54057379

IUPACbutyl 5-(bromomethyl)-2-phenylbenzoate
SMILESCCCCOC(=O)c1cc(CBr)ccc1-c1ccccc1
InChIInChI=1S/C18H19BrO2/c1-2-3-11-21-18(20)17-12-14(13-19)9-10-16(17)15-7-5-4-6-8-15/h4-10,12H,2-3,11,13H2,1H3
InChIKeyLXEWJXIURIFNEP-UHFFFAOYSA-N
MW347.25 g/mol
LogP5.21
Rot. Bonds6

About butyl 5-(bromomethyl)-2-phenylbenzoate

butyl 5-(bromomethyl)-2-phenylbenzoate (PubChem CID 54057379) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is butyl 5-(bromomethyl)-2-phenylbenzoate.

Molecular Properties

Compound Namebutyl 5-(bromomethyl)-2-phenylbenzoate
PubChem CID54057379
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Namebutyl 5-(bromomethyl)-2-phenylbenzoate
SMILESCCCCOC(=O)c1cc(CBr)ccc1-c1ccccc1
InChIInChI=1S/C18H19BrO2/c1-2-3-11-21-18(20)17-12-14(13-19)9-10-16(17)15-7-5-4-6-8-15/h4-10,12H,2-3,11,13H2,1H3
InChIKeyLXEWJXIURIFNEP-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 2-[4-(bromomethyl)phenyl]benzoate
CID 68720181
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate
CID 69286308
tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate
CID 139855018
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
undecyl 6-oxo-4-phenyl-1H-pyridine-3-carboxylate
CID 175159920
butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate
CID 101384340
1,1'-biphenyl;butyl benzoate
CID 67401065
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
CID 160618888
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927

Frequently Asked Questions

What is the IUPAC name of butyl 5-(bromomethyl)-2-phenylbenzoate?
The IUPAC name of butyl 5-(bromomethyl)-2-phenylbenzoate (CID 54057379) is butyl 5-(bromomethyl)-2-phenylbenzoate.
What is the SMILES notation for butyl 5-(bromomethyl)-2-phenylbenzoate?
The canonical SMILES for butyl 5-(bromomethyl)-2-phenylbenzoate is CCCCOC(=O)c1cc(CBr)ccc1-c1ccccc1.
What is the InChIKey of butyl 5-(bromomethyl)-2-phenylbenzoate?
The InChIKey is LXEWJXIURIFNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-2-3-11-21-18(20)17-12-14(13-19)9-10-16(17)15-7-5-4-6-8-15/h4-10,12H,2-3,11,13H2,1H3.
What are the key properties of butyl 5-(bromomethyl)-2-phenylbenzoate?
butyl 5-(bromomethyl)-2-phenylbenzoate 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 5-(bromomethyl)-2-phenylbenzoate is sourced from PubChem (CID 54057379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).