4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate

C38H38Br2O9 — CID 159810314

IUPAC4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate
SMILESC=Cc1ccc(C(=O)OC)c(C)c1.COC(=O)c1ccc(Br)cc1C.COC(=O)c1ccc(C=O)cc1C.Cc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H12O2.C10H10O3.C9H9BrO2.C8H7BrO2/c1-4-9-5-6-10(8(2)7-9)11(12)13-3;1-7-5-8(6-11)3-4-9(7)10(12)13-2;1-6-5-7(10)3-4-8(6)9(11)12-2;1-5-4-6(9)2-3-7(5)8(10)11/h4-7H,1H2,2-3H3;3-6H,1-2H3;3-5H,1-2H3;2-4H,1H3,(H,10,11)
InChIKeyNKYATXFEWCZRKR-UHFFFAOYSA-N
MW798.52 g/mol
LogP9.02
Rot. Bonds6

About 4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate

4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate (PubChem CID 159810314) has the molecular formula C38H38Br2O9 and a molecular weight of 798.52 g/mol. Its IUPAC name is 4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate.

Molecular Properties

Compound Name4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate
PubChem CID159810314
Molecular FormulaC38H38Br2O9
Molecular Weight798.52 g/mol
Exact Mass796.09
IUPAC Name4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate
SMILESC=Cc1ccc(C(=O)OC)c(C)c1.COC(=O)c1ccc(Br)cc1C.COC(=O)c1ccc(C=O)cc1C.Cc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H12O2.C10H10O3.C9H9BrO2.C8H7BrO2/c1-4-9-5-6-10(8(2)7-9)11(12)13-3;1-7-5-8(6-11)3-4-9(7)10(12)13-2;1-6-5-7(10)3-4-8(6)9(11)12-2;1-5-4-6(9)2-3-7(5)8(10)11/h4-7H,1H2,2-3H3;3-6H,1-2H3;3-5H,1-2H3;2-4H,1H3,(H,10,11)
InChIKeyNKYATXFEWCZRKR-UHFFFAOYSA-N
XLogP9.02
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.52
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate?
The IUPAC name of 4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate (CID 159810314) is 4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate.
What is the SMILES notation for 4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate?
The canonical SMILES for 4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate is C=Cc1ccc(C(=O)OC)c(C)c1.COC(=O)c1ccc(Br)cc1C.COC(=O)c1ccc(C=O)cc1C.Cc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate?
The InChIKey is NKYATXFEWCZRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C10H10O3.C9H9BrO2.C8H7BrO2/c1-4-9-5-6-10(8(2)7-9)11(12)13-3;1-7-5-8(6-11)3-4-9(7)10(12)13-2;1-6-5-7(10)3-4-8(6)9(11)12-2;1-5-4-6(9)2-3-7(5)8(10)11/h4-7H,1H2,2-3H3;3-6H,1-2H3;3-5H,1-2H3;2-4H,1H3,(H,10,11).
What are the key properties of 4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate?
4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate has a molecular weight of 798.52 g/mol, XLogP of 9.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate is sourced from PubChem (CID 159810314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).