3-[4-[N-(4-chlorophenyl)-4-(3-hydroxypropoxy)anilino]phenoxy]propan-1-ol

C24H26ClNO4 — CID 59739465

IUPAC3-[4-[N-(4-chlorophenyl)-4-(3-hydroxypropoxy)anilino]phenoxy]propan-1-ol
SMILESOCCCOc1ccc(N(c2ccc(Cl)cc2)c2ccc(OCCCO)cc2)cc1
InChIInChI=1S/C24H26ClNO4/c25-19-3-5-20(6-4-19)26(21-7-11-23(12-8-21)29-17-1-15-27)22-9-13-24(14-10-22)30-18-2-16-28/h3-14,27-28H,1-2,15-18H2
InChIKeyJSWDRPFONSKRNZ-UHFFFAOYSA-N
MW427.93 g/mol
LogP5.33
Rot. Bonds11

About 3-[4-[N-(4-chlorophenyl)-4-(3-hydroxypropoxy)anilino]phenoxy]propan-1-ol

3-[4-[N-(4-chlorophenyl)-4-(3-hydroxypropoxy)anilino]phenoxy]propan-1-ol (PubChem CID 59739465) has the molecular formula C24H26ClNO4 and a molecular weight of 427.93 g/mol. Its IUPAC name is 3-[4-[N-(4-chlorophenyl)-4-(3-hydroxypropoxy)anilino]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-[N-(4-chlorophenyl)-4-(3-hydroxypropoxy)anilino]phenoxy]propan-1-ol
PubChem CID59739465
Molecular FormulaC24H26ClNO4
Molecular Weight427.93 g/mol
Exact Mass427.16
IUPAC Name3-[4-[N-(4-chlorophenyl)-4-(3-hydroxypropoxy)anilino]phenoxy]propan-1-ol
SMILESOCCCOc1ccc(N(c2ccc(Cl)cc2)c2ccc(OCCCO)cc2)cc1
InChIInChI=1S/C24H26ClNO4/c25-19-3-5-20(6-4-19)26(21-7-11-23(12-8-21)29-17-1-15-27)22-9-13-24(14-10-22)30-18-2-16-28/h3-14,27-28H,1-2,15-18H2
InChIKeyJSWDRPFONSKRNZ-UHFFFAOYSA-N
XLogP5.33
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-[4-(3-hydroxypropoxy)phenyl]methanone
CID 70878263
3-[3-(4-chlorophenoxy)propyl-ethylamino]propan-1-ol
CID 115666232
4-[4-(2-bromoethoxy)-N-(4-chlorophenyl)anilino]phenol
CID 138108446
N,N-bis(4-chlorophenyl)-4-[2-(4-propan-2-ylphenoxy)ethoxy]aniline
CID 90397573
2-[3-(4-chlorophenoxy)propyl-ethylamino]ethanol
CID 60685925
N-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-N-methylacetamide
CID 166215355
4-butoxy-N-[4-[4-[4-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenoxy]phenoxy]phenoxy]phenyl]-N-(4-butoxyphenyl)aniline
CID 139670251
3-(4-chlorophenoxy)propan-1-amine;hydrochloride
CID 53439626
[4-(3-hydroxypropoxy)phenyl] thiohypochlorite
CID 23192680
2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenoxy]ethanol
CID 20580129
2-(4-chlorophenoxy)ethanol;methanesulfonic acid
CID 71365177
N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256

Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-(4-chlorophenyl)-4-(3-hydroxypropoxy)anilino]phenoxy]propan-1-ol?
The IUPAC name of 3-[4-[N-(4-chlorophenyl)-4-(3-hydroxypropoxy)anilino]phenoxy]propan-1-ol (CID 59739465) is 3-[4-[N-(4-chlorophenyl)-4-(3-hydroxypropoxy)anilino]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-[N-(4-chlorophenyl)-4-(3-hydroxypropoxy)anilino]phenoxy]propan-1-ol?
The canonical SMILES for 3-[4-[N-(4-chlorophenyl)-4-(3-hydroxypropoxy)anilino]phenoxy]propan-1-ol is OCCCOc1ccc(N(c2ccc(Cl)cc2)c2ccc(OCCCO)cc2)cc1.
What is the InChIKey of 3-[4-[N-(4-chlorophenyl)-4-(3-hydroxypropoxy)anilino]phenoxy]propan-1-ol?
The InChIKey is JSWDRPFONSKRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO4/c25-19-3-5-20(6-4-19)26(21-7-11-23(12-8-21)29-17-1-15-27)22-9-13-24(14-10-22)30-18-2-16-28/h3-14,27-28H,1-2,15-18H2.
What are the key properties of 3-[4-[N-(4-chlorophenyl)-4-(3-hydroxypropoxy)anilino]phenoxy]propan-1-ol?
3-[4-[N-(4-chlorophenyl)-4-(3-hydroxypropoxy)anilino]phenoxy]propan-1-ol has a molecular weight of 427.93 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-(4-chlorophenyl)-4-(3-hydroxypropoxy)anilino]phenoxy]propan-1-ol is sourced from PubChem (CID 59739465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).