3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoic acid;bis(2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoic acid)

C103H106BrClO18 — CID 159119511

About 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoic acid;bis(2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoic acid)

3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoic acid;bis(2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoic acid) (PubChem CID 159119511) has the molecular formula C103H106BrClO18 and a molecular weight of 1747.32 g/mol. Its IUPAC name is 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoic acid;bis(2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoic acid).

Molecular Properties

• Compound Name: 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoic acid;bis(2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoic acid)
• PubChem CID: 159119511
• Molecular Formula: C103H106BrClO18
• Molecular Weight: 1747.32 g/mol
• Exact Mass: 1744.63
• IUPAC Name: 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoic acid;bis(2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoic acid)
• SMILES: CCc1cccc(C(=O)O)c1COc1ccc(C)cc1C.Cc1ccc(OCc2c(Br)cccc2C(=O)O)c(C)c1.Cc1ccc(OCc2c(C(=O)O)cccc2C2CC2)c(C)c1.Cc1ccc(OCc2c(C)cccc2C(=O)O)c(C)c1.Cc1ccc(OCc2c(C)cccc2C(=O)O)c(C)c1.Cc1ccc(OCc2c(Cl)cccc2C(=O)O)c(C)c1
• InChI: InChI=1S/C19H20O3.C18H20O3.2C17H18O3.C16H15BrO3.C16H15ClO3/c1-12-6-9-18(13(2)10-12)22-11-17-15(14-7-8-14)4-3-5-16(17)19(20)21;1-4-14-6-5-7-15(18(19)20)16(14)11-21-17-9-8-12(2)10-13(17)3;2*1-11-7-8-16(13(3)9-11)20-10-15-12(2)5-4-6-14(15)17(18)19;2*1-10-6-7-15(11(2)8-10)20-9-13-12(16(18)19)4-3-5-14(13)17/h3-6,9-10,14H,7-8,11H2,1-2H3,(H,20,21);5-10H,4,11H2,1-3H3,(H,19,20);2*4-9H,10H2,1-3H3,(H,18,19);2*3-8H,9H2,1-2H3,(H,18,19)
• InChIKey: KFMXBGROTQQKSY-UHFFFAOYSA-N
• XLogP: 24.96
• TPSA: 279.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1747.32
LogP ≤ 5	24.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoic acid;bis(2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoic acid)?

The IUPAC name of 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoic acid;bis(2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoic acid) (CID 159119511) is 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoic acid;bis(2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoic acid).

What is the SMILES notation for 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoic acid;bis(2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoic acid)?

The canonical SMILES for 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoic acid;bis(2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoic acid) is CCc1cccc(C(=O)O)c1COc1ccc(C)cc1C.Cc1ccc(OCc2c(Br)cccc2C(=O)O)c(C)c1.Cc1ccc(OCc2c(C(=O)O)cccc2C2CC2)c(C)c1.Cc1ccc(OCc2c(C)cccc2C(=O)O)c(C)c1.Cc1ccc(OCc2c(C)cccc2C(=O)O)c(C)c1.Cc1ccc(OCc2c(Cl)cccc2C(=O)O)c(C)c1.

What is the InChIKey of 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoic acid;bis(2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoic acid)?

The InChIKey is KFMXBGROTQQKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3.C18H20O3.2C17H18O3.C16H15BrO3.C16H15ClO3/c1-12-6-9-18(13(2)10-12)22-11-17-15(14-7-8-14)4-3-5-16(17)19(20)21;1-4-14-6-5-7-15(18(19)20)16(14)11-21-17-9-8-12(2)10-13(17)3;2*1-11-7-8-16(13(3)9-11)20-10-15-12(2)5-4-6-14(15)17(18)19;2*1-10-6-7-15(11(2)8-10)20-9-13-12(16(18)19)4-3-5-14(13)17/h3-6,9-10,14H,7-8,11H2,1-2H3,(H,20,21);5-10H,4,11H2,1-3H3,(H,19,20);2*4-9H,10H2,1-3H3,(H,18,19);2*3-8H,9H2,1-2H3,(H,18,19).

What are the key properties of 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoic acid;bis(2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoic acid)?

3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoic acid;bis(2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoic acid) has a molecular weight of 1747.32 g/mol, XLogP of 24.96, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoic acid;bis(2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoic acid) is sourced from PubChem (CID 159119511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).