ethyl 3-(4-bromophenyl)benzoate

C15H13BrO2 — CID 102286933

IUPACethyl 3-(4-bromophenyl)benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(Br)cc2)c1
InChIInChI=1S/C15H13BrO2/c1-2-18-15(17)13-5-3-4-12(10-13)11-6-8-14(16)9-7-11/h3-10H,2H2,1H3
InChIKeyVPFBTMPYHLZHFJ-UHFFFAOYSA-N
MW305.17 g/mol
LogP4.29
Rot. Bonds3

About ethyl 3-(4-bromophenyl)benzoate

ethyl 3-(4-bromophenyl)benzoate (PubChem CID 102286933) has the molecular formula C15H13BrO2 and a molecular weight of 305.17 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)benzoate
PubChem CID102286933
Molecular FormulaC15H13BrO2
Molecular Weight305.17 g/mol
Exact Mass304.01
IUPAC Nameethyl 3-(4-bromophenyl)benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(Br)cc2)c1
InChIInChI=1S/C15H13BrO2/c1-2-18-15(17)13-5-3-4-12(10-13)11-6-8-14(16)9-7-11/h3-10H,2H2,1H3
InChIKeyVPFBTMPYHLZHFJ-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2-bromobenzoate
CID 11894
Methyl 3-bromobenzoate
CID 12070
Methyl 4-bromobenzoate
CID 12081
Ethyl 3-bromobenzoate
CID 90488
Ethyl (1,1'-biphenyl)-4-carboxylate
CID 238201
Methyl 4'-(bromomethyl)biphenyl-2-carboxylate
CID 11012181
Methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
Benzyl 4-bromobenzoate
CID 603177
4-(4-Bromophenyl)benzoic acid
CID 2818388
Ethyl 2-bromobenzoate
CID 80186
Benzoic acid, 2-bromo-5-fluoro-, ethyl ester
CID 15037299
Ethyl 4-bromo-2-fluorobenzoate
CID 22031817

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)benzoate?
The IUPAC name of ethyl 3-(4-bromophenyl)benzoate (CID 102286933) is ethyl 3-(4-bromophenyl)benzoate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)benzoate?
The canonical SMILES for ethyl 3-(4-bromophenyl)benzoate is CCOC(=O)c1cccc(-c2ccc(Br)cc2)c1.
What is the InChIKey of ethyl 3-(4-bromophenyl)benzoate?
The InChIKey is VPFBTMPYHLZHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2/c1-2-18-15(17)13-5-3-4-12(10-13)11-6-8-14(16)9-7-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 3-(4-bromophenyl)benzoate?
ethyl 3-(4-bromophenyl)benzoate has a molecular weight of 305.17 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)benzoate is sourced from PubChem (CID 102286933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).