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

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

1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol (PubChem CID 146603287) has the molecular formula C24H28Cl2FN3O4 and a molecular weight of 512.41 g/mol. Its IUPAC name is 1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name	1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol
PubChem CID	146603287
Molecular Formula	C24H28Cl2FN3O4
Molecular Weight	512.41 g/mol
Exact Mass	511.14
IUPAC Name	1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol
SMILES	CC(C)(c1ccc(OCC(O)Cn2cc(CF)nn2)cc1)c1ccc(OCC(O)CCl)c(Cl)c1
InChI	InChI=1S/C24H28Cl2FN3O4/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)13-30-12-18(11-27)28-29-30/h3-9,12,19-20,31-32H,10-11,13-15H2,1-2H3
InChIKey	ZGELNYBUTQYMDX-UHFFFAOYSA-N
XLogP	4.15
TPSA	89.63 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.41
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol (CID 146603287) is 1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol.

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

The canonical SMILES for 1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol is CC(C)(c1ccc(OCC(O)Cn2cc(CF)nn2)cc1)c1ccc(OCC(O)CCl)c(Cl)c1.

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

The InChIKey is ZGELNYBUTQYMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2FN3O4/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)13-30-12-18(11-27)28-29-30/h3-9,12,19-20,31-32H,10-11,13-15H2,1-2H3.

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

1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol has a molecular weight of 512.41 g/mol, XLogP of 4.15, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-(fluoromethyl)triazol-1-yl]propan-2-ol is sourced from PubChem (CID 146603287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).