ethyl 4-bromo-2-(4-ethoxycarbonylphenyl)benzoate

C18H17BrO4 — CID 102034618

IUPACethyl 4-bromo-2-(4-ethoxycarbonylphenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2cc(Br)ccc2C(=O)OCC)cc1
InChIInChI=1S/C18H17BrO4/c1-3-22-17(20)13-7-5-12(6-8-13)16-11-14(19)9-10-15(16)18(21)23-4-2/h5-11H,3-4H2,1-2H3
InChIKeyLVRZZVBCOPQHLF-UHFFFAOYSA-N
MW377.23 g/mol
LogP4.47
Rot. Bonds5

About ethyl 4-bromo-2-(4-ethoxycarbonylphenyl)benzoate

ethyl 4-bromo-2-(4-ethoxycarbonylphenyl)benzoate (PubChem CID 102034618) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is ethyl 4-bromo-2-(4-ethoxycarbonylphenyl)benzoate.

Molecular Properties

Compound Nameethyl 4-bromo-2-(4-ethoxycarbonylphenyl)benzoate
PubChem CID102034618
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Nameethyl 4-bromo-2-(4-ethoxycarbonylphenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2cc(Br)ccc2C(=O)OCC)cc1
InChIInChI=1S/C18H17BrO4/c1-3-22-17(20)13-7-5-12(6-8-13)16-11-14(19)9-10-15(16)18(21)23-4-2/h5-11H,3-4H2,1-2H3
InChIKeyLVRZZVBCOPQHLF-UHFFFAOYSA-N
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-bromobenzoate
CID 90488
Diethyl 4,4'-biphenyldicarboxylate
CID 261553
Methyl 4'-(bromomethyl)biphenyl-2-carboxylate
CID 11012181
Methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
6-Bromo-1,3-dihydro-2-benzofuran-1-one
CID 262235
5-Bromophthalide
CID 603144
Benzyl 4-bromobenzoate
CID 603177
p-Bromophenacyl benzoate
CID 345792
3,3,5-trimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl 4-bromobenzoate
CID 2905458
3-Bromobenzyl benzoate
CID 44587012
Ethyl 4-bromobenzoate
CID 22043
Diallyl diphenate
CID 22594858

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2-(4-ethoxycarbonylphenyl)benzoate?
The IUPAC name of ethyl 4-bromo-2-(4-ethoxycarbonylphenyl)benzoate (CID 102034618) is ethyl 4-bromo-2-(4-ethoxycarbonylphenyl)benzoate.
What is the SMILES notation for ethyl 4-bromo-2-(4-ethoxycarbonylphenyl)benzoate?
The canonical SMILES for ethyl 4-bromo-2-(4-ethoxycarbonylphenyl)benzoate is CCOC(=O)c1ccc(-c2cc(Br)ccc2C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-bromo-2-(4-ethoxycarbonylphenyl)benzoate?
The InChIKey is LVRZZVBCOPQHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO4/c1-3-22-17(20)13-7-5-12(6-8-13)16-11-14(19)9-10-15(16)18(21)23-4-2/h5-11H,3-4H2,1-2H3.
What are the key properties of ethyl 4-bromo-2-(4-ethoxycarbonylphenyl)benzoate?
ethyl 4-bromo-2-(4-ethoxycarbonylphenyl)benzoate has a molecular weight of 377.23 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2-(4-ethoxycarbonylphenyl)benzoate is sourced from PubChem (CID 102034618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).