(3,5-dibromobenzoyl) 2,6-dimethoxybenzoate

C16H12Br2O5 — CID 174580615

IUPAC(3,5-dibromobenzoyl) 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OC(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C16H12Br2O5/c1-21-12-4-3-5-13(22-2)14(12)16(20)23-15(19)9-6-10(17)8-11(18)7-9/h3-8H,1-2H3
InChIKeyWZOZUXPPMQEAMM-UHFFFAOYSA-N
MW444.08 g/mol
LogP4.23
Rot. Bonds4

About (3,5-dibromobenzoyl) 2,6-dimethoxybenzoate

(3,5-dibromobenzoyl) 2,6-dimethoxybenzoate (PubChem CID 174580615) has the molecular formula C16H12Br2O5 and a molecular weight of 444.08 g/mol. Its IUPAC name is (3,5-dibromobenzoyl) 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name(3,5-dibromobenzoyl) 2,6-dimethoxybenzoate
PubChem CID174580615
Molecular FormulaC16H12Br2O5
Molecular Weight444.08 g/mol
Exact Mass441.91
IUPAC Name(3,5-dibromobenzoyl) 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OC(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C16H12Br2O5/c1-21-12-4-3-5-13(22-2)14(12)16(20)23-15(19)9-6-10(17)8-11(18)7-9/h3-8H,1-2H3
InChIKeyWZOZUXPPMQEAMM-UHFFFAOYSA-N
XLogP4.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.08
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3,5-dibromobenzoyl) 3,5-dibromobenzoate
CID 101290900
acetyl 2,6-dimethoxybenzoate
CID 57154954
(2,6-dimethoxyphenyl) 3-bromobenzoate
CID 2552301
3,5-dibromo-N-(2-methoxyphenyl)-N-methylbenzamide
CID 103908080
(3,5-dibromophenyl)-(3,4-dimethoxyphenyl)methanone
CID 107976718
tris[(2,6-dimethoxybenzoyl)oxy]plumbyl 2,6-dimethoxybenzoate
CID 16688900
(5-bromo-2-methoxyphenyl)-(2,6-dimethoxyphenyl)methanone
CID 43339938
(3,5-dibromophenyl)-(2-methoxy-5-methylphenyl)methanone
CID 107976766
(2,6-dimethoxyphenyl)-(4-ethylphenyl)methanone
CID 43338330
(4-bromo-3-chlorophenyl)-(2,6-dimethoxyphenyl)methanone
CID 115813439
(5-bromo-2-methoxyphenyl)-(3-bromophenyl)methanone
CID 43161777
3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate
CID 4829079

Frequently Asked Questions

What is the IUPAC name of (3,5-dibromobenzoyl) 2,6-dimethoxybenzoate?
The IUPAC name of (3,5-dibromobenzoyl) 2,6-dimethoxybenzoate (CID 174580615) is (3,5-dibromobenzoyl) 2,6-dimethoxybenzoate.
What is the SMILES notation for (3,5-dibromobenzoyl) 2,6-dimethoxybenzoate?
The canonical SMILES for (3,5-dibromobenzoyl) 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OC(=O)c1cc(Br)cc(Br)c1.
What is the InChIKey of (3,5-dibromobenzoyl) 2,6-dimethoxybenzoate?
The InChIKey is WZOZUXPPMQEAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O5/c1-21-12-4-3-5-13(22-2)14(12)16(20)23-15(19)9-6-10(17)8-11(18)7-9/h3-8H,1-2H3.
What are the key properties of (3,5-dibromobenzoyl) 2,6-dimethoxybenzoate?
(3,5-dibromobenzoyl) 2,6-dimethoxybenzoate has a molecular weight of 444.08 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromobenzoyl) 2,6-dimethoxybenzoate is sourced from PubChem (CID 174580615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).