N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C24H22ClN3O4 — CID 50882389

IUPACN-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H22ClN3O4/c25-18-9-10-20(19(15-18)23(29)16-6-2-1-3-7-16)26-24(30)17-8-11-21(22(14-17)28(31)32)27-12-4-5-13-27/h1-3,6-11,14-15,23,29H,4-5,12-13H2,(H,26,30)
InChIKeyGZXKXHHTFBQBHN-UHFFFAOYSA-N
MW451.91 g/mol
LogP5.18
Rot. Bonds6

About N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 50882389) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID50882389
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC NameN-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H22ClN3O4/c25-18-9-10-20(19(15-18)23(29)16-6-2-1-3-7-16)26-24(30)17-8-11-21(22(14-17)28(31)32)27-12-4-5-13-27/h1-3,6-11,14-15,23,29H,4-5,12-13H2,(H,26,30)
InChIKeyGZXKXHHTFBQBHN-UHFFFAOYSA-N
XLogP5.18
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727
4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide
CID 7922524
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
N-(2-bromophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3618267
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 3602525
N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3,4-dimethylbenzamide
CID 50882522
3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3761996
4-(azepan-1-yl)-N-(2-carbamoylphenyl)-3-nitrobenzamide
CID 27687727
N-naphthalen-1-yl-3-nitro-4-piperidin-1-ylbenzamide
CID 2980005
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 50882389) is N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is GZXKXHHTFBQBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c25-18-9-10-20(19(15-18)23(29)16-6-2-1-3-7-16)26-24(30)17-8-11-21(22(14-17)28(31)32)27-12-4-5-13-27/h1-3,6-11,14-15,23,29H,4-5,12-13H2,(H,26,30).
What are the key properties of N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 451.91 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 50882389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).