(2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate

C18H18Br2O3 — CID 3357390

IUPAC(2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(C)(C)C)cc2Br)cc1Br
InChIInChI=1S/C18H18Br2O3/c1-18(2,3)12-6-8-16(14(20)10-12)23-17(21)11-5-7-15(22-4)13(19)9-11/h5-10H,1-4H3
InChIKeyQLVDCACNFARKHB-UHFFFAOYSA-N
MW442.15 g/mol
LogP5.74
Rot. Bonds3

About (2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate

(2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate (PubChem CID 3357390) has the molecular formula C18H18Br2O3 and a molecular weight of 442.15 g/mol. Its IUPAC name is (2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name(2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate
PubChem CID3357390
Molecular FormulaC18H18Br2O3
Molecular Weight442.15 g/mol
Exact Mass439.96
IUPAC Name(2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(C)(C)C)cc2Br)cc1Br
InChIInChI=1S/C18H18Br2O3/c1-18(2,3)12-6-8-16(14(20)10-12)23-17(21)11-5-7-15(22-4)13(19)9-11/h5-10H,1-4H3
InChIKeyQLVDCACNFARKHB-UHFFFAOYSA-N
XLogP5.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.15
LogP ≤ 55.74
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

3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
CID 54854455
(4-hydroxyphenyl) 3-bromo-4-methoxybenzoate
CID 122385852
(2-formylphenyl) 3-bromo-4-methoxybenzoate
CID 4924107
[2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647754
methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate
CID 4953522
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
2-amino-2-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 82135336
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106
(2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate
CID 177108131
(4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate
CID 22310284
3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid
CID 116838347
3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919326

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate?
The IUPAC name of (2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate (CID 3357390) is (2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate.
What is the SMILES notation for (2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate?
The canonical SMILES for (2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C(C)(C)C)cc2Br)cc1Br.
What is the InChIKey of (2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate?
The InChIKey is QLVDCACNFARKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2O3/c1-18(2,3)12-6-8-16(14(20)10-12)23-17(21)11-5-7-15(22-4)13(19)9-11/h5-10H,1-4H3.
What are the key properties of (2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate?
(2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate has a molecular weight of 442.15 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 3357390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).