6-bromo-3-methoxy-2-(2,3,4-trimethoxy-6-methylbenzoyl)benzoic acid

C19H19BrO7 — CID 139597053

IUPAC6-bromo-3-methoxy-2-(2,3,4-trimethoxy-6-methylbenzoyl)benzoic acid
SMILESCOc1cc(C)c(C(=O)c2c(OC)ccc(Br)c2C(=O)O)c(OC)c1OC
InChIInChI=1S/C19H19BrO7/c1-9-8-12(25-3)17(26-4)18(27-5)13(9)16(21)15-11(24-2)7-6-10(20)14(15)19(22)23/h6-8H,1-5H3,(H,22,23)
InChIKeySFGQJINPNLWEKK-UHFFFAOYSA-N
MW439.26 g/mol
LogP3.72
Rot. Bonds7

About 6-bromo-3-methoxy-2-(2,3,4-trimethoxy-6-methylbenzoyl)benzoic acid

6-bromo-3-methoxy-2-(2,3,4-trimethoxy-6-methylbenzoyl)benzoic acid (PubChem CID 139597053) has the molecular formula C19H19BrO7 and a molecular weight of 439.26 g/mol. Its IUPAC name is 6-bromo-3-methoxy-2-(2,3,4-trimethoxy-6-methylbenzoyl)benzoic acid.

Molecular Properties

Compound Name6-bromo-3-methoxy-2-(2,3,4-trimethoxy-6-methylbenzoyl)benzoic acid
PubChem CID139597053
Molecular FormulaC19H19BrO7
Molecular Weight439.26 g/mol
Exact Mass438.03
IUPAC Name6-bromo-3-methoxy-2-(2,3,4-trimethoxy-6-methylbenzoyl)benzoic acid
SMILESCOc1cc(C)c(C(=O)c2c(OC)ccc(Br)c2C(=O)O)c(OC)c1OC
InChIInChI=1S/C19H19BrO7/c1-9-8-12(25-3)17(26-4)18(27-5)13(9)16(21)15-11(24-2)7-6-10(20)14(15)19(22)23/h6-8H,1-5H3,(H,22,23)
InChIKeySFGQJINPNLWEKK-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 6-bromo-3-methoxy-2-(2,3,4-trimethoxy-6-methylbenzoyl)benzoic acid?
The IUPAC name of 6-bromo-3-methoxy-2-(2,3,4-trimethoxy-6-methylbenzoyl)benzoic acid (CID 139597053) is 6-bromo-3-methoxy-2-(2,3,4-trimethoxy-6-methylbenzoyl)benzoic acid.
What is the SMILES notation for 6-bromo-3-methoxy-2-(2,3,4-trimethoxy-6-methylbenzoyl)benzoic acid?
The canonical SMILES for 6-bromo-3-methoxy-2-(2,3,4-trimethoxy-6-methylbenzoyl)benzoic acid is COc1cc(C)c(C(=O)c2c(OC)ccc(Br)c2C(=O)O)c(OC)c1OC.
What is the InChIKey of 6-bromo-3-methoxy-2-(2,3,4-trimethoxy-6-methylbenzoyl)benzoic acid?
The InChIKey is SFGQJINPNLWEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO7/c1-9-8-12(25-3)17(26-4)18(27-5)13(9)16(21)15-11(24-2)7-6-10(20)14(15)19(22)23/h6-8H,1-5H3,(H,22,23).
What are the key properties of 6-bromo-3-methoxy-2-(2,3,4-trimethoxy-6-methylbenzoyl)benzoic acid?
6-bromo-3-methoxy-2-(2,3,4-trimethoxy-6-methylbenzoyl)benzoic 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 6-bromo-3-methoxy-2-(2,3,4-trimethoxy-6-methylbenzoyl)benzoic acid is sourced from PubChem (CID 139597053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).