4-bromo-3-(methoxymethyl)-2-methylbenzoic acid;methyl 3-(methoxymethyl)-4-(2-methylphenyl)benzoate

C27H29BrO6 — CID 67534045

IUPAC4-bromo-3-(methoxymethyl)-2-methylbenzoic acid;methyl 3-(methoxymethyl)-4-(2-methylphenyl)benzoate
SMILESCOCc1c(Br)ccc(C(=O)O)c1C.COCc1cc(C(=O)OC)ccc1-c1ccccc1C
InChIInChI=1S/C17H18O3.C10H11BrO3/c1-12-6-4-5-7-15(12)16-9-8-13(17(18)20-3)10-14(16)11-19-2;1-6-7(10(12)13)3-4-9(11)8(6)5-14-2/h4-10H,11H2,1-3H3;3-4H,5H2,1-2H3,(H,12,13)
InChIKeyGKCJPGFHLZSVCD-UHFFFAOYSA-N
MW529.43 g/mol
LogP6.20
Rot. Bonds7

About 4-bromo-3-(methoxymethyl)-2-methylbenzoic acid;methyl 3-(methoxymethyl)-4-(2-methylphenyl)benzoate

4-bromo-3-(methoxymethyl)-2-methylbenzoic acid;methyl 3-(methoxymethyl)-4-(2-methylphenyl)benzoate (PubChem CID 67534045) has the molecular formula C27H29BrO6 and a molecular weight of 529.43 g/mol. Its IUPAC name is 4-bromo-3-(methoxymethyl)-2-methylbenzoic acid;methyl 3-(methoxymethyl)-4-(2-methylphenyl)benzoate.

Molecular Properties

Compound Name4-bromo-3-(methoxymethyl)-2-methylbenzoic acid;methyl 3-(methoxymethyl)-4-(2-methylphenyl)benzoate
PubChem CID67534045
Molecular FormulaC27H29BrO6
Molecular Weight529.43 g/mol
Exact Mass528.11
IUPAC Name4-bromo-3-(methoxymethyl)-2-methylbenzoic acid;methyl 3-(methoxymethyl)-4-(2-methylphenyl)benzoate
SMILESCOCc1c(Br)ccc(C(=O)O)c1C.COCc1cc(C(=O)OC)ccc1-c1ccccc1C
InChIInChI=1S/C17H18O3.C10H11BrO3/c1-12-6-4-5-7-15(12)16-9-8-13(17(18)20-3)10-14(16)11-19-2;1-6-7(10(12)13)3-4-9(11)8(6)5-14-2/h4-10H,11H2,1-3H3;3-4H,5H2,1-2H3,(H,12,13)
InChIKeyGKCJPGFHLZSVCD-UHFFFAOYSA-N
XLogP6.20
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.43
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(methoxymethyl)-2-methylbenzoic acid;methyl 3-(methoxymethyl)-4-(2-methylphenyl)benzoate?
The IUPAC name of 4-bromo-3-(methoxymethyl)-2-methylbenzoic acid;methyl 3-(methoxymethyl)-4-(2-methylphenyl)benzoate (CID 67534045) is 4-bromo-3-(methoxymethyl)-2-methylbenzoic acid;methyl 3-(methoxymethyl)-4-(2-methylphenyl)benzoate.
What is the SMILES notation for 4-bromo-3-(methoxymethyl)-2-methylbenzoic acid;methyl 3-(methoxymethyl)-4-(2-methylphenyl)benzoate?
The canonical SMILES for 4-bromo-3-(methoxymethyl)-2-methylbenzoic acid;methyl 3-(methoxymethyl)-4-(2-methylphenyl)benzoate is COCc1c(Br)ccc(C(=O)O)c1C.COCc1cc(C(=O)OC)ccc1-c1ccccc1C.
What is the InChIKey of 4-bromo-3-(methoxymethyl)-2-methylbenzoic acid;methyl 3-(methoxymethyl)-4-(2-methylphenyl)benzoate?
The InChIKey is GKCJPGFHLZSVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3.C10H11BrO3/c1-12-6-4-5-7-15(12)16-9-8-13(17(18)20-3)10-14(16)11-19-2;1-6-7(10(12)13)3-4-9(11)8(6)5-14-2/h4-10H,11H2,1-3H3;3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of 4-bromo-3-(methoxymethyl)-2-methylbenzoic acid;methyl 3-(methoxymethyl)-4-(2-methylphenyl)benzoate?
4-bromo-3-(methoxymethyl)-2-methylbenzoic acid;methyl 3-(methoxymethyl)-4-(2-methylphenyl)benzoate has a molecular weight of 529.43 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(methoxymethyl)-2-methylbenzoic acid;methyl 3-(methoxymethyl)-4-(2-methylphenyl)benzoate is sourced from PubChem (CID 67534045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).