4-[2-[[3-[2-chloro-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol

C21H28ClNO4 — CID 3057309

IUPAC4-[2-[[3-[2-chloro-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol
SMILESCOCCc1ccc(OCC(O)CNC(C)Cc2ccc(O)cc2)c(Cl)c1
InChIInChI=1S/C21H28ClNO4/c1-15(11-16-3-6-18(24)7-4-16)23-13-19(25)14-27-21-8-5-17(9-10-26-2)12-20(21)22/h3-8,12,15,19,23-25H,9-11,13-14H2,1-2H3
InChIKeyZSXYFMMPYCOCRP-UHFFFAOYSA-N
MW393.91 g/mol
LogP3.19
Rot. Bonds11

About 4-[2-[[3-[2-chloro-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol

4-[2-[[3-[2-chloro-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol (PubChem CID 3057309) has the molecular formula C21H28ClNO4 and a molecular weight of 393.91 g/mol. Its IUPAC name is 4-[2-[[3-[2-chloro-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol.

Molecular Properties

Compound Name4-[2-[[3-[2-chloro-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol
PubChem CID3057309
Molecular FormulaC21H28ClNO4
Molecular Weight393.91 g/mol
Exact Mass393.17
IUPAC Name4-[2-[[3-[2-chloro-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol
SMILESCOCCc1ccc(OCC(O)CNC(C)Cc2ccc(O)cc2)c(Cl)c1
InChIInChI=1S/C21H28ClNO4/c1-15(11-16-3-6-18(24)7-4-16)23-13-19(25)14-27-21-8-5-17(9-10-26-2)12-20(21)22/h3-8,12,15,19,23-25H,9-11,13-14H2,1-2H3
InChIKeyZSXYFMMPYCOCRP-UHFFFAOYSA-N
XLogP3.19
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[2-chloro-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol?
The IUPAC name of 4-[2-[[3-[2-chloro-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol (CID 3057309) is 4-[2-[[3-[2-chloro-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol.
What is the SMILES notation for 4-[2-[[3-[2-chloro-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol?
The canonical SMILES for 4-[2-[[3-[2-chloro-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol is COCCc1ccc(OCC(O)CNC(C)Cc2ccc(O)cc2)c(Cl)c1.
What is the InChIKey of 4-[2-[[3-[2-chloro-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol?
The InChIKey is ZSXYFMMPYCOCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO4/c1-15(11-16-3-6-18(24)7-4-16)23-13-19(25)14-27-21-8-5-17(9-10-26-2)12-20(21)22/h3-8,12,15,19,23-25H,9-11,13-14H2,1-2H3.
What are the key properties of 4-[2-[[3-[2-chloro-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol?
4-[2-[[3-[2-chloro-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol has a molecular weight of 393.91 g/mol, XLogP of 3.19, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-[2-chloro-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol is sourced from PubChem (CID 3057309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).