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

C17H16Br2O3 — CID 23012747

IUPAC(4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)Oc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C17H16Br2O3/c1-11(2)10-21-16-8-3-12(9-15(16)19)17(20)22-14-6-4-13(18)5-7-14/h3-9,11H,10H2,1-2H3
InChIKeyCFRFTCVIGASIKN-UHFFFAOYSA-N
MW428.12 g/mol
LogP5.47
Rot. Bonds5

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

(4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate (PubChem CID 23012747) has the molecular formula C17H16Br2O3 and a molecular weight of 428.12 g/mol. Its IUPAC name is (4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name(4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
PubChem CID23012747
Molecular FormulaC17H16Br2O3
Molecular Weight428.12 g/mol
Exact Mass425.95
IUPAC Name(4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)Oc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C17H16Br2O3/c1-11(2)10-21-16-8-3-12(9-15(16)19)17(20)22-14-6-4-13(18)5-7-14/h3-9,11H,10H2,1-2H3
InChIKeyCFRFTCVIGASIKN-UHFFFAOYSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.12
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 17086619
(4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 23012798
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17149639
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17149644
3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854552
3-bromo-N-methyl-4-(2-methylpropoxy)benzamide
CID 17351710
(4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 17160900
[4-[(2S)-2-methylbutoxy]phenyl] 3-bromo-4-prop-2-enoxybenzoate
CID 102094315
(4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate
CID 17188163
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
CID 54854236
3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352502

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate?
The IUPAC name of (4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate (CID 23012747) is (4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for (4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate?
The canonical SMILES for (4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate is CC(C)COc1ccc(C(=O)Oc2ccc(Br)cc2)cc1Br.
What is the InChIKey of (4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate?
The InChIKey is CFRFTCVIGASIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O3/c1-11(2)10-21-16-8-3-12(9-15(16)19)17(20)22-14-6-4-13(18)5-7-14/h3-9,11H,10H2,1-2H3.
What are the key properties of (4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate?
(4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate has a molecular weight of 428.12 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 23012747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).