2-[4-[3-[2-(3-chloro-2-hydroxyphenyl)ethylamino]propyl]phenoxy]acetic acid

C19H22ClNO4 — CID 69343897

IUPAC2-[4-[3-[2-(3-chloro-2-hydroxyphenyl)ethylamino]propyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CCCNCCc2cccc(Cl)c2O)cc1
InChIInChI=1S/C19H22ClNO4/c20-17-5-1-4-15(19(17)24)10-12-21-11-2-3-14-6-8-16(9-7-14)25-13-18(22)23/h1,4-9,21,24H,2-3,10-13H2,(H,22,23)
InChIKeyPOJPCANLSYRALZ-UHFFFAOYSA-N
MW363.84 g/mol
LogP3.27
Rot. Bonds10

About 2-[4-[3-[2-(3-chloro-2-hydroxyphenyl)ethylamino]propyl]phenoxy]acetic acid

2-[4-[3-[2-(3-chloro-2-hydroxyphenyl)ethylamino]propyl]phenoxy]acetic acid (PubChem CID 69343897) has the molecular formula C19H22ClNO4 and a molecular weight of 363.84 g/mol. Its IUPAC name is 2-[4-[3-[2-(3-chloro-2-hydroxyphenyl)ethylamino]propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[2-(3-chloro-2-hydroxyphenyl)ethylamino]propyl]phenoxy]acetic acid
PubChem CID69343897
Molecular FormulaC19H22ClNO4
Molecular Weight363.84 g/mol
Exact Mass363.12
IUPAC Name2-[4-[3-[2-(3-chloro-2-hydroxyphenyl)ethylamino]propyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CCCNCCc2cccc(Cl)c2O)cc1
InChIInChI=1S/C19H22ClNO4/c20-17-5-1-4-15(19(17)24)10-12-21-11-2-3-14-6-8-16(9-7-14)25-13-18(22)23/h1,4-9,21,24H,2-3,10-13H2,(H,22,23)
InChIKeyPOJPCANLSYRALZ-UHFFFAOYSA-N
XLogP3.27
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(3-chloro-2-hydroxyphenyl)ethylamino]propyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[2-(3-chloro-2-hydroxyphenyl)ethylamino]propyl]phenoxy]acetic acid (CID 69343897) is 2-[4-[3-[2-(3-chloro-2-hydroxyphenyl)ethylamino]propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[2-(3-chloro-2-hydroxyphenyl)ethylamino]propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[2-(3-chloro-2-hydroxyphenyl)ethylamino]propyl]phenoxy]acetic acid is O=C(O)COc1ccc(CCCNCCc2cccc(Cl)c2O)cc1.
What is the InChIKey of 2-[4-[3-[2-(3-chloro-2-hydroxyphenyl)ethylamino]propyl]phenoxy]acetic acid?
The InChIKey is POJPCANLSYRALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO4/c20-17-5-1-4-15(19(17)24)10-12-21-11-2-3-14-6-8-16(9-7-14)25-13-18(22)23/h1,4-9,21,24H,2-3,10-13H2,(H,22,23).
What are the key properties of 2-[4-[3-[2-(3-chloro-2-hydroxyphenyl)ethylamino]propyl]phenoxy]acetic acid?
2-[4-[3-[2-(3-chloro-2-hydroxyphenyl)ethylamino]propyl]phenoxy]acetic acid has a molecular weight of 363.84 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(3-chloro-2-hydroxyphenyl)ethylamino]propyl]phenoxy]acetic acid is sourced from PubChem (CID 69343897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).