2-[2-chloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid

C19H22ClNO5 — CID 10981769

IUPAC2-[2-chloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid
SMILESC[C@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@@H](O)c1ccc(O)cc1
InChIInChI=1S/C19H22ClNO5/c1-12(19(25)14-3-5-15(22)6-4-14)21-9-8-13-2-7-17(16(20)10-13)26-11-18(23)24/h2-7,10,12,19,21-22,25H,8-9,11H2,1H3,(H,23,24)/t12-,19+/m0/s1
InChIKeyYNCNZXJRRRALAJ-HXPMCKFVSA-N
MW379.84 g/mol
LogP2.76
Rot. Bonds9

About 2-[2-chloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid

2-[2-chloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid (PubChem CID 10981769) has the molecular formula C19H22ClNO5 and a molecular weight of 379.84 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid
PubChem CID10981769
Molecular FormulaC19H22ClNO5
Molecular Weight379.84 g/mol
Exact Mass379.12
IUPAC Name2-[2-chloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid
SMILESC[C@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@@H](O)c1ccc(O)cc1
InChIInChI=1S/C19H22ClNO5/c1-12(19(25)14-3-5-15(22)6-4-14)21-9-8-13-2-7-17(16(20)10-13)26-11-18(23)24/h2-7,10,12,19,21-22,25H,8-9,11H2,1H3,(H,23,24)/t12-,19+/m0/s1
InChIKeyYNCNZXJRRRALAJ-HXPMCKFVSA-N
XLogP2.76
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[2-chloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Amibegron
CID 3035442
Amibegron Hydrochloride
CID 121888
2-(4-((2R)-2-(((2R)-2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid
CID 9841972
Brl 35135
CID 122186
Ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 10408902
BRL-37344 sodium
CID 16219010
Acetic acid, 2-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]-, sodium salt (1:1), rel-
CID 2436
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid
CID 2437
ethyl 2-((S)-8-((R)-2-(3-chlorophenyl)-2-hydroxyethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yloxy)acetate
CID 9803988
2-((S)-7-((R)-2-(3-chlorophenyl)-2-hydroxyethylamino)-5,6,7,8-tetrahydronaphthalen-2-yloxy)acetic acid
CID 9842600
2-[2-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid
CID 9907863
(4-{(R)-2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethylamino]-propyl}-phenoxy)-acetic acid methyl ester
CID 14823035

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid (CID 10981769) is 2-[2-chloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid is C[C@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@@H](O)c1ccc(O)cc1.
What is the InChIKey of 2-[2-chloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid?
The InChIKey is YNCNZXJRRRALAJ-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H22ClNO5/c1-12(19(25)14-3-5-15(22)6-4-14)21-9-8-13-2-7-17(16(20)10-13)26-11-18(23)24/h2-7,10,12,19,21-22,25H,8-9,11H2,1H3,(H,23,24)/t12-,19+/m0/s1.
What are the key properties of 2-[2-chloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid?
2-[2-chloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid has a molecular weight of 379.84 g/mol, XLogP of 2.76, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 10981769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).