[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] propanoate

C96H106Cl5FO16S — CID 159459159

About [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] propanoate

[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] propanoate (PubChem CID 159459159) has the molecular formula C96H106Cl5FO16S and a molecular weight of 1744.22 g/mol. Its IUPAC name is [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] propanoate.

Molecular Properties

• Compound Name: [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] propanoate
• PubChem CID: 159459159
• Molecular Formula: C96H106Cl5FO16S
• Molecular Weight: 1744.22 g/mol
• Exact Mass: 1740.56
• IUPAC Name: [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] propanoate
• SMILES: CCC(=O)Oc1cccc(C)c1COc1cc(Cl)c(C)cc1C.CCC(=O)Oc1cccc(CS)c1COc1cc(Cl)c(C)cc1C.CCC(=O)Oc1cccc(F)c1COc1cc(Cl)c(C)cc1CC.CCC(=O)Oc1ccccc1COc1cc(Cl)c(C)cc1CC.CCOc1cccc(OC(=O)CC)c1COc1cc(Cl)c(C)cc1C
• InChI: InChI=1S/C20H23ClO4.C19H20ClFO3.C19H21ClO3S.2C19H21ClO3/c1-5-20(22)25-18-9-7-8-17(23-6-2)15(18)12-24-19-11-16(21)13(3)10-14(19)4;1-4-13-9-12(3)15(20)10-18(13)23-11-14-16(21)7-6-8-17(14)24-19(22)5-2;1-4-19(21)23-17-7-5-6-14(11-24)15(17)10-22-18-9-16(20)12(2)8-13(18)3;1-5-19(21)23-17-8-6-7-12(2)15(17)11-22-18-10-16(20)13(3)9-14(18)4;1-4-14-10-13(3)16(20)11-18(14)22-12-15-8-6-7-9-17(15)23-19(21)5-2/h7-11H,5-6,12H2,1-4H3;6-10H,4-5,11H2,1-3H3;5-9,24H,4,10-11H2,1-3H3;6-10H,5,11H2,1-4H3;6-11H,4-5,12H2,1-3H3
• InChIKey: LUJBZKONHFZXTO-UHFFFAOYSA-N
• XLogP: 26.04
• TPSA: 186.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1744.22
LogP ≤ 5	26.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] propanoate?

The IUPAC name of [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] propanoate (CID 159459159) is [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] propanoate.

What is the SMILES notation for [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] propanoate?

The canonical SMILES for [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] propanoate is CCC(=O)Oc1cccc(C)c1COc1cc(Cl)c(C)cc1C.CCC(=O)Oc1cccc(CS)c1COc1cc(Cl)c(C)cc1C.CCC(=O)Oc1cccc(F)c1COc1cc(Cl)c(C)cc1CC.CCC(=O)Oc1ccccc1COc1cc(Cl)c(C)cc1CC.CCOc1cccc(OC(=O)CC)c1COc1cc(Cl)c(C)cc1C.

What is the InChIKey of [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] propanoate?

The InChIKey is LUJBZKONHFZXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO4.C19H20ClFO3.C19H21ClO3S.2C19H21ClO3/c1-5-20(22)25-18-9-7-8-17(23-6-2)15(18)12-24-19-11-16(21)13(3)10-14(19)4;1-4-13-9-12(3)15(20)10-18(13)23-11-14-16(21)7-6-8-17(14)24-19(22)5-2;1-4-19(21)23-17-7-5-6-14(11-24)15(17)10-22-18-9-16(20)12(2)8-13(18)3;1-5-19(21)23-17-8-6-7-12(2)15(17)11-22-18-10-16(20)13(3)9-14(18)4;1-4-14-10-13(3)16(20)11-18(14)22-12-15-8-6-7-9-17(15)23-19(21)5-2/h7-11H,5-6,12H2,1-4H3;6-10H,4-5,11H2,1-3H3;5-9,24H,4,10-11H2,1-3H3;6-10H,5,11H2,1-4H3;6-11H,4-5,12H2,1-3H3.

What are the key properties of [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] propanoate?

[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] propanoate has a molecular weight of 1744.22 g/mol, XLogP of 26.04, 30 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] propanoate is sourced from PubChem (CID 159459159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).