2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid

C24H22Cl2N2O2 — CID 177332987

IUPAC2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1Cl
InChIInChI=1S/C24H22Cl2N2O2/c25-19-8-6-18(7-9-19)23(17-4-2-1-3-5-17)28-14-12-27(13-15-28)20-10-11-21(24(29)30)22(26)16-20/h1-11,16,23H,12-15H2,(H,29,30)
InChIKeyJLADBNMMEZLAAC-UHFFFAOYSA-N
MW441.36 g/mol
LogP5.60
Rot. Bonds5

About 2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid

2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid (PubChem CID 177332987) has the molecular formula C24H22Cl2N2O2 and a molecular weight of 441.36 g/mol. Its IUPAC name is 2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid
PubChem CID177332987
Molecular FormulaC24H22Cl2N2O2
Molecular Weight441.36 g/mol
Exact Mass440.11
IUPAC Name2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1Cl
InChIInChI=1S/C24H22Cl2N2O2/c25-19-8-6-18(7-9-19)23(17-4-2-1-3-5-17)28-14-12-27(13-15-28)20-10-11-21(24(29)30)22(26)16-20/h1-11,16,23H,12-15H2,(H,29,30)
InChIKeyJLADBNMMEZLAAC-UHFFFAOYSA-N
XLogP5.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.36
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-(2,4-dichlorophenyl)methanone
CID 1083374
2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetamide
CID 92573658
5-(4-benzhydrylpiperazin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid
CID 50782148
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-propan-2-ylpiperazine
CID 118119340
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-phenylpiperazine-1-carboxamide
CID 92767755
[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 92769078
2-chloro-4-(4,4-difluoropiperidin-1-yl)benzoic acid
CID 155908730
1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione
CID 3394778
(2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770642
1-(3,4-dichlorophenyl)-4-[(1R)-1-phenylethyl]piperazine
CID 7085144
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 92769694

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid (CID 177332987) is 2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid?
The InChIKey is JLADBNMMEZLAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O2/c25-19-8-6-18(7-9-19)23(17-4-2-1-3-5-17)28-14-12-27(13-15-28)20-10-11-21(24(29)30)22(26)16-20/h1-11,16,23H,12-15H2,(H,29,30).
What are the key properties of 2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid?
2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid has a molecular weight of 441.36 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 177332987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).