(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate

C18H16Br2O5 — CID 23012871

IUPAC(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
SMILESCCOC(=O)c1cc(Br)ccc1OC(=O)c1cc(Br)ccc1OCC
InChIInChI=1S/C18H16Br2O5/c1-3-23-15-7-5-11(19)9-13(15)18(22)25-16-8-6-12(20)10-14(16)17(21)24-4-2/h5-10H,3-4H2,1-2H3
InChIKeyRYMQYLAFUZLKFO-UHFFFAOYSA-N
MW472.13 g/mol
LogP5.01
Rot. Bonds6

About (4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate

(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate (PubChem CID 23012871) has the molecular formula C18H16Br2O5 and a molecular weight of 472.13 g/mol. Its IUPAC name is (4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate.

Molecular Properties

Compound Name(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
PubChem CID23012871
Molecular FormulaC18H16Br2O5
Molecular Weight472.13 g/mol
Exact Mass469.94
IUPAC Name(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
SMILESCCOC(=O)c1cc(Br)ccc1OC(=O)c1cc(Br)ccc1OCC
InChIInChI=1S/C18H16Br2O5/c1-3-23-15-7-5-11(19)9-13(15)18(22)25-16-8-6-12(20)10-14(16)17(21)24-4-2/h5-10H,3-4H2,1-2H3
InChIKeyRYMQYLAFUZLKFO-UHFFFAOYSA-N
XLogP5.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.13
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-bromo-2-(2-ethoxybenzoyl)oxybenzoate
CID 17343270
(4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012866
ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate
CID 17343287
3-phenylpropyl 5-bromo-2-ethoxybenzoate
CID 23012843
3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid
CID 54855265
(4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 23012798
(2-methylphenyl) 5-bromo-2-propoxybenzoate
CID 23012690
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
(5-bromo-2-ethoxyphenyl)-(5-methylfuran-2-yl)methanone
CID 43463855
(3-amino-5-bromo-2-methylphenyl)-(5-bromo-2-ethoxyphenyl)methanone
CID 107874153
1-(5-bromo-2-ethoxyphenyl)-2-methoxyethanone
CID 82051142
ethyl 5-bromo-2-(1-bromoethyl)benzoate
CID 174594973

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate?
The IUPAC name of (4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate (CID 23012871) is (4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate.
What is the SMILES notation for (4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate?
The canonical SMILES for (4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate is CCOC(=O)c1cc(Br)ccc1OC(=O)c1cc(Br)ccc1OCC.
What is the InChIKey of (4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate?
The InChIKey is RYMQYLAFUZLKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2O5/c1-3-23-15-7-5-11(19)9-13(15)18(22)25-16-8-6-12(20)10-14(16)17(21)24-4-2/h5-10H,3-4H2,1-2H3.
What are the key properties of (4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate?
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate has a molecular weight of 472.13 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate is sourced from PubChem (CID 23012871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).