benzyl 4-bromobenzoate

C14H11BrO2 — CID 603177

IUPACbenzyl 4-bromobenzoate
SMILESO=C(OCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrO2/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyCKXJOUQTHOVDON-UHFFFAOYSA-N
MW291.14 g/mol
LogP3.81
Rot. Bonds3

About benzyl 4-bromobenzoate

benzyl 4-bromobenzoate (PubChem CID 603177) has the molecular formula C14H11BrO2 and a molecular weight of 291.14 g/mol. Its IUPAC name is benzyl 4-bromobenzoate.

Molecular Properties

Compound Namebenzyl 4-bromobenzoate
PubChem CID603177
Molecular FormulaC14H11BrO2
Molecular Weight291.14 g/mol
Exact Mass289.99
IUPAC Namebenzyl 4-bromobenzoate
SMILESO=C(OCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrO2/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyCKXJOUQTHOVDON-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl benzoate
CID 2345
benzyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 2296255
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-[(E)-2-bromoethenyl]benzoate
CID 102410542
(4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126187152
(4-bromophenyl)methyl pyridine-4-carboxylate
CID 1094796
(4-bromophenyl)methyl 4-(methylamino)benzoate
CID 104698988
propan-2-yl 4-[(4-bromobenzoyl)oxymethyl]benzoate
CID 1305384
benzyl acetate;benzyl benzoate
CID 158805672
benzyl benzoate;2-phenylacetic acid
CID 70386781
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371

Frequently Asked Questions

What is the IUPAC name of benzyl 4-bromobenzoate?
The IUPAC name of benzyl 4-bromobenzoate (CID 603177) is benzyl 4-bromobenzoate.
What is the SMILES notation for benzyl 4-bromobenzoate?
The canonical SMILES for benzyl 4-bromobenzoate is O=C(OCc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of benzyl 4-bromobenzoate?
The InChIKey is CKXJOUQTHOVDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO2/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of benzyl 4-bromobenzoate?
benzyl 4-bromobenzoate has a molecular weight of 291.14 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-bromobenzoate is sourced from PubChem (CID 603177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).