(2R)-1-chloro-3-[2,6-dichloro-4-[2-[4-[3-(dipropylamino)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol

C27H38Cl3NO3 — CID 170377920

About (2R)-1-chloro-3-[2,6-dichloro-4-[2-[4-[3-(dipropylamino)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol

(2R)-1-chloro-3-[2,6-dichloro-4-[2-[4-[3-(dipropylamino)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 170377920) has the molecular formula C27H38Cl3NO3 and a molecular weight of 530.96 g/mol. Its IUPAC name is (2R)-1-chloro-3-[2,6-dichloro-4-[2-[4-[3-(dipropylamino)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-chloro-3-[2,6-dichloro-4-[2-[4-[3-(dipropylamino)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
• PubChem CID: 170377920
• Molecular Formula: C27H38Cl3NO3
• Molecular Weight: 530.96 g/mol
• Exact Mass: 529.19
• IUPAC Name: (2R)-1-chloro-3-[2,6-dichloro-4-[2-[4-[3-(dipropylamino)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
• SMILES: CCCN(CCC)CCCOc1ccc(C(C)(C)c2cc(Cl)c(OC[C@@H](O)CCl)c(Cl)c2)cc1
• InChI: InChI=1S/C27H38Cl3NO3/c1-5-12-31(13-6-2)14-7-15-33-23-10-8-20(9-11-23)27(3,4)21-16-24(29)26(25(30)17-21)34-19-22(32)18-28/h8-11,16-17,22,32H,5-7,12-15,18-19H2,1-4H3/t22-/m0/s1
• InChIKey: ULHIQDQGMGDYGH-QFIPXVFZSA-N
• XLogP: 7.19
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.96
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-chloro-3-[2,6-dichloro-4-[2-[4-[3-(dipropylamino)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol?

The IUPAC name of (2R)-1-chloro-3-[2,6-dichloro-4-[2-[4-[3-(dipropylamino)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 170377920) is (2R)-1-chloro-3-[2,6-dichloro-4-[2-[4-[3-(dipropylamino)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol.

What is the SMILES notation for (2R)-1-chloro-3-[2,6-dichloro-4-[2-[4-[3-(dipropylamino)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol?

The canonical SMILES for (2R)-1-chloro-3-[2,6-dichloro-4-[2-[4-[3-(dipropylamino)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol is CCCN(CCC)CCCOc1ccc(C(C)(C)c2cc(Cl)c(OC[C@@H](O)CCl)c(Cl)c2)cc1.

What is the InChIKey of (2R)-1-chloro-3-[2,6-dichloro-4-[2-[4-[3-(dipropylamino)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol?

The InChIKey is ULHIQDQGMGDYGH-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H38Cl3NO3/c1-5-12-31(13-6-2)14-7-15-33-23-10-8-20(9-11-23)27(3,4)21-16-24(29)26(25(30)17-21)34-19-22(32)18-28/h8-11,16-17,22,32H,5-7,12-15,18-19H2,1-4H3/t22-/m0/s1.

What are the key properties of (2R)-1-chloro-3-[2,6-dichloro-4-[2-[4-[3-(dipropylamino)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol?

(2R)-1-chloro-3-[2,6-dichloro-4-[2-[4-[3-(dipropylamino)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 530.96 g/mol, XLogP of 7.19, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-chloro-3-[2,6-dichloro-4-[2-[4-[3-(dipropylamino)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 170377920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).