5-[4-(2-chlorophenyl)piperazin-1-yl]-2-nitrosobenzoic acid;1-methoxy-4-methylbenzene

C25H26ClN3O4 — CID 153403424

IUPAC5-[4-(2-chlorophenyl)piperazin-1-yl]-2-nitrosobenzoic acid;1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1.O=Nc1ccc(N2CCN(c3ccccc3Cl)CC2)cc1C(=O)O
InChIInChI=1S/C17H16ClN3O3.C8H10O/c18-14-3-1-2-4-16(14)21-9-7-20(8-10-21)12-5-6-15(19-24)13(11-12)17(22)23;1-7-3-5-8(9-2)6-4-7/h1-6,11H,7-10H2,(H,22,23);3-6H,1-2H3
InChIKeyZDCCHYKRAMUANZ-UHFFFAOYSA-N
MW467.95 g/mol
LogP5.77
Rot. Bonds5

About 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-nitrosobenzoic acid;1-methoxy-4-methylbenzene

5-[4-(2-chlorophenyl)piperazin-1-yl]-2-nitrosobenzoic acid;1-methoxy-4-methylbenzene (PubChem CID 153403424) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-nitrosobenzoic acid;1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name5-[4-(2-chlorophenyl)piperazin-1-yl]-2-nitrosobenzoic acid;1-methoxy-4-methylbenzene
PubChem CID153403424
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Name5-[4-(2-chlorophenyl)piperazin-1-yl]-2-nitrosobenzoic acid;1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1.O=Nc1ccc(N2CCN(c3ccccc3Cl)CC2)cc1C(=O)O
InChIInChI=1S/C17H16ClN3O3.C8H10O/c18-14-3-1-2-4-16(14)21-9-7-20(8-10-21)12-5-6-15(19-24)13(11-12)17(22)23;1-7-3-5-8(9-2)6-4-7/h1-6,11H,7-10H2,(H,22,23);3-6H,1-2H3
InChIKeyZDCCHYKRAMUANZ-UHFFFAOYSA-N
XLogP5.77
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitrosobenzoic acid
CID 153403439
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-[(2-methoxybenzoyl)amino]benzoic acid
CID 50782404
2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 110452691
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid
CID 50782232
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782215
2-[(2-methoxybenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782341
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3907292
[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 91569601
(2-chlorophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 3836254
1,2-dichlorobenzene;1-methoxy-4-methylbenzene
CID 158750380
2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782249
3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 78775420

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-nitrosobenzoic acid;1-methoxy-4-methylbenzene?
The IUPAC name of 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-nitrosobenzoic acid;1-methoxy-4-methylbenzene (CID 153403424) is 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-nitrosobenzoic acid;1-methoxy-4-methylbenzene.
What is the SMILES notation for 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-nitrosobenzoic acid;1-methoxy-4-methylbenzene?
The canonical SMILES for 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-nitrosobenzoic acid;1-methoxy-4-methylbenzene is COc1ccc(C)cc1.O=Nc1ccc(N2CCN(c3ccccc3Cl)CC2)cc1C(=O)O.
What is the InChIKey of 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-nitrosobenzoic acid;1-methoxy-4-methylbenzene?
The InChIKey is ZDCCHYKRAMUANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3.C8H10O/c18-14-3-1-2-4-16(14)21-9-7-20(8-10-21)12-5-6-15(19-24)13(11-12)17(22)23;1-7-3-5-8(9-2)6-4-7/h1-6,11H,7-10H2,(H,22,23);3-6H,1-2H3.
What are the key properties of 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-nitrosobenzoic acid;1-methoxy-4-methylbenzene?
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-nitrosobenzoic acid;1-methoxy-4-methylbenzene has a molecular weight of 467.95 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-nitrosobenzoic acid;1-methoxy-4-methylbenzene is sourced from PubChem (CID 153403424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).