ethyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)

C115H130BrClO18 — CID 160725472

About ethyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)

ethyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate) (PubChem CID 160725472) has the molecular formula C115H130BrClO18 and a molecular weight of 1915.64 g/mol. Its IUPAC name is ethyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate).

Molecular Properties

• Compound Name: ethyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)
• PubChem CID: 160725472
• Molecular Formula: C115H130BrClO18
• Molecular Weight: 1915.64 g/mol
• Exact Mass: 1912.81
• IUPAC Name: ethyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)
• SMILES: CCOC(=O)c1cccc(Br)c1COc1ccc(C)cc1C.CCOC(=O)c1cccc(C)c1COc1ccc(C)cc1C.CCOC(=O)c1cccc(C)c1COc1ccc(C)cc1C.CCOC(=O)c1cccc(C2CC2)c1COc1ccc(C)cc1C.CCOC(=O)c1cccc(CC)c1COc1ccc(C)cc1C.CCOC(=O)c1cccc(Cl)c1COc1ccc(C)cc1C
• InChI: InChI=1S/C21H24O3.C20H24O3.2C19H22O3.C18H19BrO3.C18H19ClO3/c1-4-23-21(22)18-7-5-6-17(16-9-10-16)19(18)13-24-20-11-8-14(2)12-15(20)3;1-5-16-8-7-9-17(20(21)22-6-2)18(16)13-23-19-11-10-14(3)12-15(19)4;2*1-5-21-19(20)16-8-6-7-14(3)17(16)12-22-18-10-9-13(2)11-15(18)4;2*1-4-21-18(20)14-6-5-7-16(19)15(14)11-22-17-9-8-12(2)10-13(17)3/h5-8,11-12,16H,4,9-10,13H2,1-3H3;7-12H,5-6,13H2,1-4H3;2*6-11H,5,12H2,1-4H3;2*5-10H,4,11H2,1-3H3
• InChIKey: RTQOGJOIQUUYHA-UHFFFAOYSA-N
• XLogP: 27.83
• TPSA: 213.18 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1915.64
LogP ≤ 5	27.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)?

The IUPAC name of ethyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate) (CID 160725472) is ethyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate).

What is the SMILES notation for ethyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)?

The canonical SMILES for ethyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate) is CCOC(=O)c1cccc(Br)c1COc1ccc(C)cc1C.CCOC(=O)c1cccc(C)c1COc1ccc(C)cc1C.CCOC(=O)c1cccc(C)c1COc1ccc(C)cc1C.CCOC(=O)c1cccc(C2CC2)c1COc1ccc(C)cc1C.CCOC(=O)c1cccc(CC)c1COc1ccc(C)cc1C.CCOC(=O)c1cccc(Cl)c1COc1ccc(C)cc1C.

What is the InChIKey of ethyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)?

The InChIKey is RTQOGJOIQUUYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3.C20H24O3.2C19H22O3.C18H19BrO3.C18H19ClO3/c1-4-23-21(22)18-7-5-6-17(16-9-10-16)19(18)13-24-20-11-8-14(2)12-15(20)3;1-5-16-8-7-9-17(20(21)22-6-2)18(16)13-23-19-11-10-14(3)12-15(19)4;2*1-5-21-19(20)16-8-6-7-14(3)17(16)12-22-18-10-9-13(2)11-15(18)4;2*1-4-21-18(20)14-6-5-7-16(19)15(14)11-22-17-9-8-12(2)10-13(17)3/h5-8,11-12,16H,4,9-10,13H2,1-3H3;7-12H,5-6,13H2,1-4H3;2*6-11H,5,12H2,1-4H3;2*5-10H,4,11H2,1-3H3.

What are the key properties of ethyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)?

ethyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate) has a molecular weight of 1915.64 g/mol, XLogP of 27.83, 32 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate) is sourced from PubChem (CID 160725472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).