(2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol

C24H29Cl2N3O5 — CID 122418066

About (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol

(2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol (PubChem CID 122418066) has the molecular formula C24H29Cl2N3O5 and a molecular weight of 510.42 g/mol. Its IUPAC name is (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol
• PubChem CID: 122418066
• Molecular Formula: C24H29Cl2N3O5
• Molecular Weight: 510.42 g/mol
• Exact Mass: 509.15
• IUPAC Name: (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol
• SMILES: CC(C)(c1ccc(OC[C@@H](O)Cn2cc(CO)nn2)cc1)c1ccc(OC[C@H](O)CCl)c(Cl)c1
• InChI: InChI=1S/C24H29Cl2N3O5/c1-24(2,17-5-8-23(22(26)9-17)34-14-19(31)10-25)16-3-6-21(7-4-16)33-15-20(32)12-29-11-18(13-30)27-28-29/h3-9,11,19-20,30-32H,10,12-15H2,1-2H3/t19-,20+/m1/s1
• InChIKey: GYKDUNFESWXSBI-UXHICEINSA-N
• XLogP: 3.17
• TPSA: 109.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol?

The IUPAC name of (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol (CID 122418066) is (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol.

What is the SMILES notation for (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol?

The canonical SMILES for (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol is CC(C)(c1ccc(OC[C@@H](O)Cn2cc(CO)nn2)cc1)c1ccc(OC[C@H](O)CCl)c(Cl)c1.

What is the InChIKey of (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol?

The InChIKey is GYKDUNFESWXSBI-UXHICEINSA-N. The full InChI is InChI=1S/C24H29Cl2N3O5/c1-24(2,17-5-8-23(22(26)9-17)34-14-19(31)10-25)16-3-6-21(7-4-16)33-15-20(32)12-29-11-18(13-30)27-28-29/h3-9,11,19-20,30-32H,10,12-15H2,1-2H3/t19-,20+/m1/s1.

What are the key properties of (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol?

(2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol has a molecular weight of 510.42 g/mol, XLogP of 3.17, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol is sourced from PubChem (CID 122418066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).