2-[4-[3-[4-chloro-2-(4-methylpiperazin-1-yl)phenoxy]propoxy]phenyl]acetic acid

C22H27ClN2O4 — CID 70956003

IUPAC2-[4-[3-[4-chloro-2-(4-methylpiperazin-1-yl)phenoxy]propoxy]phenyl]acetic acid
SMILESCN1CCN(c2cc(Cl)ccc2OCCCOc2ccc(CC(=O)O)cc2)CC1
InChIInChI=1S/C22H27ClN2O4/c1-24-9-11-25(12-10-24)20-16-18(23)5-8-21(20)29-14-2-13-28-19-6-3-17(4-7-19)15-22(26)27/h3-8,16H,2,9-15H2,1H3,(H,26,27)
InChIKeyUCUXROMJMKTLRG-UHFFFAOYSA-N
MW418.92 g/mol
LogP3.57
Rot. Bonds9

About 2-[4-[3-[4-chloro-2-(4-methylpiperazin-1-yl)phenoxy]propoxy]phenyl]acetic acid

2-[4-[3-[4-chloro-2-(4-methylpiperazin-1-yl)phenoxy]propoxy]phenyl]acetic acid (PubChem CID 70956003) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 2-[4-[3-[4-chloro-2-(4-methylpiperazin-1-yl)phenoxy]propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[4-chloro-2-(4-methylpiperazin-1-yl)phenoxy]propoxy]phenyl]acetic acid
PubChem CID70956003
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name2-[4-[3-[4-chloro-2-(4-methylpiperazin-1-yl)phenoxy]propoxy]phenyl]acetic acid
SMILESCN1CCN(c2cc(Cl)ccc2OCCCOc2ccc(CC(=O)O)cc2)CC1
InChIInChI=1S/C22H27ClN2O4/c1-24-9-11-25(12-10-24)20-16-18(23)5-8-21(20)29-14-2-13-28-19-6-3-17(4-7-19)15-22(26)27/h3-8,16H,2,9-15H2,1H3,(H,26,27)
InChIKeyUCUXROMJMKTLRG-UHFFFAOYSA-N
XLogP3.57
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[4-chloro-2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]phenoxy]propoxy]phenyl]acetic acid
CID 89135116
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid
CID 175656623
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
2-[[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]methoxy]acetic acid
CID 68701498
2-[4-[2-(4-chlorophenoxy)ethylsulfanyl]phenyl]acetic acid
CID 64928357
4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 2082722
2-[3-amino-4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid
CID 89135065
2-(4-chlorophenyl)-1-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 113077817
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
2-(4-butoxy-3-chlorophenyl)acetic acid
CID 27380
2-[4-(3-morpholin-4-ylpropoxy)phenyl]acetic acid
CID 22241707

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-chloro-2-(4-methylpiperazin-1-yl)phenoxy]propoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-[4-chloro-2-(4-methylpiperazin-1-yl)phenoxy]propoxy]phenyl]acetic acid (CID 70956003) is 2-[4-[3-[4-chloro-2-(4-methylpiperazin-1-yl)phenoxy]propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[4-chloro-2-(4-methylpiperazin-1-yl)phenoxy]propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[4-chloro-2-(4-methylpiperazin-1-yl)phenoxy]propoxy]phenyl]acetic acid is CN1CCN(c2cc(Cl)ccc2OCCCOc2ccc(CC(=O)O)cc2)CC1.
What is the InChIKey of 2-[4-[3-[4-chloro-2-(4-methylpiperazin-1-yl)phenoxy]propoxy]phenyl]acetic acid?
The InChIKey is UCUXROMJMKTLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-24-9-11-25(12-10-24)20-16-18(23)5-8-21(20)29-14-2-13-28-19-6-3-17(4-7-19)15-22(26)27/h3-8,16H,2,9-15H2,1H3,(H,26,27).
What are the key properties of 2-[4-[3-[4-chloro-2-(4-methylpiperazin-1-yl)phenoxy]propoxy]phenyl]acetic acid?
2-[4-[3-[4-chloro-2-(4-methylpiperazin-1-yl)phenoxy]propoxy]phenyl]acetic acid has a molecular weight of 418.92 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-chloro-2-(4-methylpiperazin-1-yl)phenoxy]propoxy]phenyl]acetic acid is sourced from PubChem (CID 70956003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).