2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]benzoic acid

C24H21Cl2N3O3 — CID 981695

IUPAC2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(N2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIInChI=1S/C24H21Cl2N3O3/c25-20-6-3-7-21(22(20)26)29-14-12-28(13-15-29)17-10-8-16(9-11-17)27-23(30)18-4-1-2-5-19(18)24(31)32/h1-11H,12-15H2,(H,27,30)(H,31,32)
InChIKeyFSFZXSFZNRCCRC-UHFFFAOYSA-N
MW470.36 g/mol
LogP5.27
Rot. Bonds5

About 2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]benzoic acid

2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]benzoic acid (PubChem CID 981695) has the molecular formula C24H21Cl2N3O3 and a molecular weight of 470.36 g/mol. Its IUPAC name is 2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]benzoic acid
PubChem CID981695
Molecular FormulaC24H21Cl2N3O3
Molecular Weight470.36 g/mol
Exact Mass469.10
IUPAC Name2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(N2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIInChI=1S/C24H21Cl2N3O3/c25-20-6-3-7-21(22(20)26)29-14-12-28(13-15-29)17-10-8-16(9-11-17)27-23(30)18-4-1-2-5-19(18)24(31)32/h1-11H,12-15H2,(H,27,30)(H,31,32)
InChIKeyFSFZXSFZNRCCRC-UHFFFAOYSA-N
XLogP5.27
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.36
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]benzoic acid (CID 981695) is 2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1ccc(N2CCN(c3cccc(Cl)c3Cl)CC2)cc1.
What is the InChIKey of 2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]benzoic acid?
The InChIKey is FSFZXSFZNRCCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3/c25-20-6-3-7-21(22(20)26)29-14-12-28(13-15-29)17-10-8-16(9-11-17)27-23(30)18-4-1-2-5-19(18)24(31)32/h1-11H,12-15H2,(H,27,30)(H,31,32).
What are the key properties of 2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]benzoic acid?
2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]benzoic acid has a molecular weight of 470.36 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 981695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).