(4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate

C20H20Br2O5 — CID 23012798

IUPAC(4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate
SMILESCCOC(=O)c1cc(Br)ccc1OC(=O)c1ccc(OCC(C)C)c(Br)c1
InChIInChI=1S/C20H20Br2O5/c1-4-25-20(24)15-10-14(21)6-8-17(15)27-19(23)13-5-7-18(16(22)9-13)26-11-12(2)3/h5-10,12H,4,11H2,1-3H3
InChIKeyICLYAUFNOCIKQI-UHFFFAOYSA-N
MW500.18 g/mol
LogP5.64
Rot. Bonds7

About (4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate

(4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate (PubChem CID 23012798) has the molecular formula C20H20Br2O5 and a molecular weight of 500.18 g/mol. Its IUPAC name is (4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name(4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate
PubChem CID23012798
Molecular FormulaC20H20Br2O5
Molecular Weight500.18 g/mol
Exact Mass497.97
IUPAC Name(4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate
SMILESCCOC(=O)c1cc(Br)ccc1OC(=O)c1ccc(OCC(C)C)c(Br)c1
InChIInChI=1S/C20H20Br2O5/c1-4-25-20(24)15-10-14(21)6-8-17(15)27-19(23)13-5-7-18(16(22)9-13)26-11-12(2)3/h5-10,12H,4,11H2,1-3H3
InChIKeyICLYAUFNOCIKQI-UHFFFAOYSA-N
XLogP5.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.18
LogP ≤ 55.64
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

(4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 23012747
(4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17339930
5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854198
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate
CID 17343287
(4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 17086619
(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate
CID 17188174
ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17051120
ethyl 5-bromo-2-(2-ethoxybenzoyl)oxybenzoate
CID 17343270
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17149639
3-bromo-N-ethyl-4-(2-methylpropoxy)benzamide
CID 17351708
3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854552

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate?
The IUPAC name of (4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate (CID 23012798) is (4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for (4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate?
The canonical SMILES for (4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate is CCOC(=O)c1cc(Br)ccc1OC(=O)c1ccc(OCC(C)C)c(Br)c1.
What is the InChIKey of (4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate?
The InChIKey is ICLYAUFNOCIKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2O5/c1-4-25-20(24)15-10-14(21)6-8-17(15)27-19(23)13-5-7-18(16(22)9-13)26-11-12(2)3/h5-10,12H,4,11H2,1-3H3.
What are the key properties of (4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate?
(4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate has a molecular weight of 500.18 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 23012798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).