(4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate

C20H20Br2O5 — CID 17339930

IUPAC(4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
SMILESCOC(=O)c1cc(Br)ccc1OC(=O)c1ccc(OCCC(C)C)c(Br)c1
InChIInChI=1S/C20H20Br2O5/c1-12(2)8-9-26-18-6-4-13(10-16(18)22)19(23)27-17-7-5-14(21)11-15(17)20(24)25-3/h4-7,10-12H,8-9H2,1-3H3
InChIKeyHQUXLRYZUMOQJU-UHFFFAOYSA-N
MW500.18 g/mol
LogP5.64
Rot. Bonds7

About (4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate

(4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate (PubChem CID 17339930) has the molecular formula C20H20Br2O5 and a molecular weight of 500.18 g/mol. Its IUPAC name is (4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name(4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
PubChem CID17339930
Molecular FormulaC20H20Br2O5
Molecular Weight500.18 g/mol
Exact Mass497.97
IUPAC Name(4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
SMILESCOC(=O)c1cc(Br)ccc1OC(=O)c1ccc(OCCC(C)C)c(Br)c1
InChIInChI=1S/C20H20Br2O5/c1-12(2)8-9-26-18-6-4-13(10-16(18)22)19(23)27-17-7-5-14(21)11-15(17)20(24)25-3/h4-7,10-12H,8-9H2,1-3H3
InChIKeyHQUXLRYZUMOQJU-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

3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793284
(4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 23012798
3-bromo-N-(4-bromophenyl)-4-(3-methylbutoxy)benzamide
CID 17339332
prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793288
(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate
CID 17188174
methyl 2-(4-aminopentoxy)-5-bromobenzoate
CID 135304284
(4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate
CID 23011775
5-bromo-2-(3-methylbutoxy)benzamide
CID 67555588
methyl 5-bromo-2-(4-fluorobenzoyl)oxybenzoate
CID 17339880
benzyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793286
3-methylbutyl 3-bromo-4-ethoxybenzoate
CID 54793263
(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17169693

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate?
The IUPAC name of (4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate (CID 17339930) is (4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for (4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate?
The canonical SMILES for (4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate is COC(=O)c1cc(Br)ccc1OC(=O)c1ccc(OCCC(C)C)c(Br)c1.
What is the InChIKey of (4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate?
The InChIKey is HQUXLRYZUMOQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2O5/c1-12(2)8-9-26-18-6-4-13(10-16(18)22)19(23)27-17-7-5-14(21)11-15(17)20(24)25-3/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of (4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate?
(4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)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-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 17339930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).