2-[4-[2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]acetic acid;hydrochloride

C19H23ClFNO6 — CID 54585701

IUPAC2-[4-[2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COc1ccc(OCCNCC(O)COc2ccccc2F)cc1
InChIInChI=1S/C19H22FNO6.ClH/c20-17-3-1-2-4-18(17)27-12-14(22)11-21-9-10-25-15-5-7-16(8-6-15)26-13-19(23)24;/h1-8,14,21-22H,9-13H2,(H,23,24);1H
InChIKeyQKKWJZBHVSHATC-UHFFFAOYSA-N
MW415.85 g/mol
LogP2.12
Rot. Bonds12

About 2-[4-[2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]acetic acid;hydrochloride

2-[4-[2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]acetic acid;hydrochloride (PubChem CID 54585701) has the molecular formula C19H23ClFNO6 and a molecular weight of 415.85 g/mol. Its IUPAC name is 2-[4-[2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]acetic acid;hydrochloride
PubChem CID54585701
Molecular FormulaC19H23ClFNO6
Molecular Weight415.85 g/mol
Exact Mass415.12
IUPAC Name2-[4-[2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COc1ccc(OCCNCC(O)COc2ccccc2F)cc1
InChIInChI=1S/C19H22FNO6.ClH/c20-17-3-1-2-4-18(17)27-12-14(22)11-21-9-10-25-15-5-7-16(8-6-15)26-13-19(23)24;/h1-8,14,21-22H,9-13H2,(H,23,24);1H
InChIKeyQKKWJZBHVSHATC-UHFFFAOYSA-N
XLogP2.12
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]acetate
CID 60904476
methyl 3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]propanoate
CID 54935588
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
4-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butanamide
CID 54937821
N-ethyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]acetamide
CID 15174918
2-[2-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]acetamide
CID 70440804
4-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butan-2-ol
CID 64910592
6-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]hexan-1-ol
CID 107851621
1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol
CID 150763746
1-(2-bromoprop-2-enylamino)-3-(2-fluorophenoxy)propan-2-ol
CID 113465059
1-(2-fluorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635222

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[4-[2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]acetic acid;hydrochloride (CID 54585701) is 2-[4-[2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-[2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-[2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]acetic acid;hydrochloride is Cl.O=C(O)COc1ccc(OCCNCC(O)COc2ccccc2F)cc1.
What is the InChIKey of 2-[4-[2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]acetic acid;hydrochloride?
The InChIKey is QKKWJZBHVSHATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO6.ClH/c20-17-3-1-2-4-18(17)27-12-14(22)11-21-9-10-25-15-5-7-16(8-6-15)26-13-19(23)24;/h1-8,14,21-22H,9-13H2,(H,23,24);1H.
What are the key properties of 2-[4-[2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]acetic acid;hydrochloride?
2-[4-[2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]acetic acid;hydrochloride has a molecular weight of 415.85 g/mol, XLogP of 2.12, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 54585701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).