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

C24H28Cl2N2O4 — CID 51357126

IUPAC2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)-2-methylpropanoyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
SMILESC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)C(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C24H28Cl2N2O4/c1-16-13-27(14-17-12-20(26)8-9-21(17)32-15-22(29)30)10-11-28(16)23(31)24(2,3)18-4-6-19(25)7-5-18/h4-9,12,16H,10-11,13-15H2,1-3H3,(H,29,30)/t16-/m0/s1
InChIKeyMSSLADGIBICRTQ-INIZCTEOSA-N
MW479.40 g/mol
LogP4.47
Rot. Bonds7

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

2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)-2-methylpropanoyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 51357126) has the molecular formula C24H28Cl2N2O4 and a molecular weight of 479.40 g/mol. Its IUPAC name is 2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)-2-methylpropanoyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)-2-methylpropanoyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID51357126
Molecular FormulaC24H28Cl2N2O4
Molecular Weight479.40 g/mol
Exact Mass478.14
IUPAC Name2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)-2-methylpropanoyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
SMILESC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)C(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C24H28Cl2N2O4/c1-16-13-27(14-17-12-20(26)8-9-21(17)32-15-22(29)30)10-11-28(16)23(31)24(2,3)18-4-6-19(25)7-5-18/h4-9,12,16H,10-11,13-15H2,1-3H3,(H,29,30)/t16-/m0/s1
InChIKeyMSSLADGIBICRTQ-INIZCTEOSA-N
XLogP4.47
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 54.47
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-(4-chlorophenyl)-2-methylpropanoyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)-2-methylpropanoyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid (CID 51357126) is 2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)-2-methylpropanoyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)-2-methylpropanoyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)-2-methylpropanoyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid is C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)C(C)(C)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)-2-methylpropanoyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is MSSLADGIBICRTQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28Cl2N2O4/c1-16-13-27(14-17-12-20(26)8-9-21(17)32-15-22(29)30)10-11-28(16)23(31)24(2,3)18-4-6-19(25)7-5-18/h4-9,12,16H,10-11,13-15H2,1-3H3,(H,29,30)/t16-/m0/s1.
What are the key properties of 2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)-2-methylpropanoyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)-2-methylpropanoyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 479.40 g/mol, XLogP of 4.47, 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-(4-chlorophenyl)-2-methylpropanoyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 51357126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).