2-[4-chloro-2-[[(3S)-4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid

C22H24Cl2N2O4 — CID 11633804

IUPAC2-[4-chloro-2-[[(3S)-4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
SMILESC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C22H24Cl2N2O4/c1-15-12-25(13-17-11-19(24)5-6-20(17)30-14-22(28)29)7-8-26(15)21(27)10-16-3-2-4-18(23)9-16/h2-6,9,11,15H,7-8,10,12-14H2,1H3,(H,28,29)/t15-/m0/s1
InChIKeyAKGCSSSQGMHLQE-HNNXBMFYSA-N
MW451.35 g/mol
LogP3.73
Rot. Bonds7

About 2-[4-chloro-2-[[(3S)-4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid

2-[4-chloro-2-[[(3S)-4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 11633804) has the molecular formula C22H24Cl2N2O4 and a molecular weight of 451.35 g/mol. Its IUPAC name is 2-[4-chloro-2-[[(3S)-4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[(3S)-4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID11633804
Molecular FormulaC22H24Cl2N2O4
Molecular Weight451.35 g/mol
Exact Mass450.11
IUPAC Name2-[4-chloro-2-[[(3S)-4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
SMILESC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C22H24Cl2N2O4/c1-15-12-25(13-17-11-19(24)5-6-20(17)30-14-22(28)29)7-8-26(15)21(27)10-16-3-2-4-18(23)9-16/h2-6,9,11,15H,7-8,10,12-14H2,1H3,(H,28,29)/t15-/m0/s1
InChIKeyAKGCSSSQGMHLQE-HNNXBMFYSA-N
XLogP3.73
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[(3S)-4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[(3S)-4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid (CID 11633804) is 2-[4-chloro-2-[[(3S)-4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[(3S)-4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[(3S)-4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid is C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[4-chloro-2-[[(3S)-4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is AKGCSSSQGMHLQE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O4/c1-15-12-25(13-17-11-19(24)5-6-20(17)30-14-22(28)29)7-8-26(15)21(27)10-16-3-2-4-18(23)9-16/h2-6,9,11,15H,7-8,10,12-14H2,1H3,(H,28,29)/t15-/m0/s1.
What are the key properties of 2-[4-chloro-2-[[(3S)-4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[(3S)-4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 451.35 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[(3S)-4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 11633804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).