2-(3-bromo-6-methoxy-2-methylbenzoyl)-3,4,5-trimethoxybenzoic acid

C19H19BrO7 — CID 139596333

IUPAC2-(3-bromo-6-methoxy-2-methylbenzoyl)-3,4,5-trimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(C(=O)c2c(OC)ccc(Br)c2C)c(OC)c1OC
InChIInChI=1S/C19H19BrO7/c1-9-11(20)6-7-12(24-2)14(9)16(21)15-10(19(22)23)8-13(25-3)17(26-4)18(15)27-5/h6-8H,1-5H3,(H,22,23)
InChIKeyNWTKUSGTJGRINP-UHFFFAOYSA-N
MW439.26 g/mol
LogP3.72
Rot. Bonds7

About 2-(3-bromo-6-methoxy-2-methylbenzoyl)-3,4,5-trimethoxybenzoic acid

2-(3-bromo-6-methoxy-2-methylbenzoyl)-3,4,5-trimethoxybenzoic acid (PubChem CID 139596333) has the molecular formula C19H19BrO7 and a molecular weight of 439.26 g/mol. Its IUPAC name is 2-(3-bromo-6-methoxy-2-methylbenzoyl)-3,4,5-trimethoxybenzoic acid.

Molecular Properties

Compound Name2-(3-bromo-6-methoxy-2-methylbenzoyl)-3,4,5-trimethoxybenzoic acid
PubChem CID139596333
Molecular FormulaC19H19BrO7
Molecular Weight439.26 g/mol
Exact Mass438.03
IUPAC Name2-(3-bromo-6-methoxy-2-methylbenzoyl)-3,4,5-trimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(C(=O)c2c(OC)ccc(Br)c2C)c(OC)c1OC
InChIInChI=1S/C19H19BrO7/c1-9-11(20)6-7-12(24-2)14(9)16(21)15-10(19(22)23)8-13(25-3)17(26-4)18(15)27-5/h6-8H,1-5H3,(H,22,23)
InChIKeyNWTKUSGTJGRINP-UHFFFAOYSA-N
XLogP3.72
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-6-methoxy-2-methylbenzoyl)-3,4,5-trimethoxybenzoic acid?
The IUPAC name of 2-(3-bromo-6-methoxy-2-methylbenzoyl)-3,4,5-trimethoxybenzoic acid (CID 139596333) is 2-(3-bromo-6-methoxy-2-methylbenzoyl)-3,4,5-trimethoxybenzoic acid.
What is the SMILES notation for 2-(3-bromo-6-methoxy-2-methylbenzoyl)-3,4,5-trimethoxybenzoic acid?
The canonical SMILES for 2-(3-bromo-6-methoxy-2-methylbenzoyl)-3,4,5-trimethoxybenzoic acid is COc1cc(C(=O)O)c(C(=O)c2c(OC)ccc(Br)c2C)c(OC)c1OC.
What is the InChIKey of 2-(3-bromo-6-methoxy-2-methylbenzoyl)-3,4,5-trimethoxybenzoic acid?
The InChIKey is NWTKUSGTJGRINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO7/c1-9-11(20)6-7-12(24-2)14(9)16(21)15-10(19(22)23)8-13(25-3)17(26-4)18(15)27-5/h6-8H,1-5H3,(H,22,23).
What are the key properties of 2-(3-bromo-6-methoxy-2-methylbenzoyl)-3,4,5-trimethoxybenzoic acid?
2-(3-bromo-6-methoxy-2-methylbenzoyl)-3,4,5-trimethoxybenzoic acid has a molecular weight of 439.26 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-6-methoxy-2-methylbenzoyl)-3,4,5-trimethoxybenzoic acid is sourced from PubChem (CID 139596333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).