2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]acetic acid

C22H26ClNO4 — CID 18784166

IUPAC2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C2CCC(CNCC(O)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C22H26ClNO4/c23-19-3-1-2-18(11-19)21(25)13-24-12-15-4-5-17(10-15)16-6-8-20(9-7-16)28-14-22(26)27/h1-3,6-9,11,15,17,21,24-25H,4-5,10,12-14H2,(H,26,27)
InChIKeyCKBXDCJPEQVDNK-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.01
Rot. Bonds9

About 2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]acetic acid

2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]acetic acid (PubChem CID 18784166) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is 2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]acetic acid
PubChem CID18784166
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C2CCC(CNCC(O)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C22H26ClNO4/c23-19-3-1-2-18(11-19)21(25)13-24-12-15-4-5-17(10-15)16-6-8-20(9-7-16)28-14-22(26)27/h1-3,6-9,11,15,17,21,24-25H,4-5,10,12-14H2,(H,26,27)
InChIKeyCKBXDCJPEQVDNK-UHFFFAOYSA-N
XLogP4.01
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]butanoic acid;hydrochloride
CID 139788504
2-[[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 15718634
2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclopentyl]phenoxy]-N-(2-methoxyethyl)acetamide
CID 18784189
2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid
CID 24824227
2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride
CID 69057588
2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride
CID 69055300
1-(3-chlorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)ethanol
CID 15718633
2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride
CID 69028181
2-[3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid
CID 24949260
2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid
CID 18784154
[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl] 2-phenoxyacetate
CID 67709653
2-[3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]phenoxy]acetic acid
CID 24949416

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]acetic acid (CID 18784166) is 2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]acetic acid is O=C(O)COc1ccc(C2CCC(CNCC(O)c3cccc(Cl)c3)C2)cc1.
What is the InChIKey of 2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]acetic acid?
The InChIKey is CKBXDCJPEQVDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4/c23-19-3-1-2-18(11-19)21(25)13-24-12-15-4-5-17(10-15)16-6-8-20(9-7-16)28-14-22(26)27/h1-3,6-9,11,15,17,21,24-25H,4-5,10,12-14H2,(H,26,27).
What are the key properties of 2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]acetic acid?
2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]acetic acid has a molecular weight of 403.91 g/mol, XLogP of 4.01, 9 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-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]acetic acid is sourced from PubChem (CID 18784166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).