3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)aniline;N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamoyl chloride;2-methylsulfonylethanol;2-methylsulfonylethyl N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate

C56H64Cl7N3O14S2 — CID 167607980

About 3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)aniline;N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamoyl chloride;2-methylsulfonylethanol;2-methylsulfonylethyl N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate

3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)aniline;N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamoyl chloride;2-methylsulfonylethanol;2-methylsulfonylethyl N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate (PubChem CID 167607980) has the molecular formula C56H64Cl7N3O14S2 and a molecular weight of 1315.44 g/mol. Its IUPAC name is 3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)aniline;N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamoyl chloride;2-methylsulfonylethanol;2-methylsulfonylethyl N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate.

Molecular Properties

• Compound Name: 3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)aniline;N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamoyl chloride;2-methylsulfonylethanol;2-methylsulfonylethyl N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate
• PubChem CID: 167607980
• Molecular Formula: C56H64Cl7N3O14S2
• Molecular Weight: 1315.44 g/mol
• Exact Mass: 1311.16
• IUPAC Name: 3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)aniline;N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamoyl chloride;2-methylsulfonylethanol;2-methylsulfonylethyl N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate
• SMILES: COc1ccc(Oc2c(Cl)cc(N)cc2Cl)cc1C(C)C.COc1ccc(Oc2c(Cl)cc(NC(=O)Cl)cc2Cl)cc1C(C)C.COc1ccc(Oc2c(Cl)cc(NC(=O)OCCS(C)(=O)=O)cc2Cl)cc1C(C)C.CS(=O)(=O)CCO
• InChI: InChI=1S/C20H23Cl2NO6S.C17H16Cl3NO3.C16H17Cl2NO2.C3H8O3S/c1-12(2)15-11-14(5-6-18(15)27-3)29-19-16(21)9-13(10-17(19)22)23-20(24)28-7-8-30(4,25)26;1-9(2)12-8-11(4-5-15(12)23-3)24-16-13(18)6-10(7-14(16)19)21-17(20)22;1-9(2)12-8-11(4-5-15(12)20-3)21-16-13(17)6-10(19)7-14(16)18;1-7(5,6)3-2-4/h5-6,9-12H,7-8H2,1-4H3,(H,23,24);4-9H,1-3H3,(H,21,22);4-9H,19H2,1-3H3;4H,2-3H2,1H3
• InChIKey: KQLWKGPIEYXQDX-UHFFFAOYSA-N
• XLogP: 16.72
• TPSA: 237.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.44
LogP ≤ 5	16.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)aniline;N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamoyl chloride;2-methylsulfonylethanol;2-methylsulfonylethyl N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate?

The IUPAC name of 3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)aniline;N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamoyl chloride;2-methylsulfonylethanol;2-methylsulfonylethyl N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate (CID 167607980) is 3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)aniline;N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamoyl chloride;2-methylsulfonylethanol;2-methylsulfonylethyl N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate.

What is the SMILES notation for 3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)aniline;N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamoyl chloride;2-methylsulfonylethanol;2-methylsulfonylethyl N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate?

The canonical SMILES for 3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)aniline;N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamoyl chloride;2-methylsulfonylethanol;2-methylsulfonylethyl N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate is COc1ccc(Oc2c(Cl)cc(N)cc2Cl)cc1C(C)C.COc1ccc(Oc2c(Cl)cc(NC(=O)Cl)cc2Cl)cc1C(C)C.COc1ccc(Oc2c(Cl)cc(NC(=O)OCCS(C)(=O)=O)cc2Cl)cc1C(C)C.CS(=O)(=O)CCO.

What is the InChIKey of 3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)aniline;N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamoyl chloride;2-methylsulfonylethanol;2-methylsulfonylethyl N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate?

The InChIKey is KQLWKGPIEYXQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2NO6S.C17H16Cl3NO3.C16H17Cl2NO2.C3H8O3S/c1-12(2)15-11-14(5-6-18(15)27-3)29-19-16(21)9-13(10-17(19)22)23-20(24)28-7-8-30(4,25)26;1-9(2)12-8-11(4-5-15(12)23-3)24-16-13(18)6-10(7-14(16)19)21-17(20)22;1-9(2)12-8-11(4-5-15(12)20-3)21-16-13(17)6-10(19)7-14(16)18;1-7(5,6)3-2-4/h5-6,9-12H,7-8H2,1-4H3,(H,23,24);4-9H,1-3H3,(H,21,22);4-9H,19H2,1-3H3;4H,2-3H2,1H3.

What are the key properties of 3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)aniline;N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamoyl chloride;2-methylsulfonylethanol;2-methylsulfonylethyl N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate?

3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)aniline;N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamoyl chloride;2-methylsulfonylethanol;2-methylsulfonylethyl N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate has a molecular weight of 1315.44 g/mol, XLogP of 16.72, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)aniline;N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamoyl chloride;2-methylsulfonylethanol;2-methylsulfonylethyl N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate is sourced from PubChem (CID 167607980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).