4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide

C16H15ClN2O4 — CID 90499571

IUPAC4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide
SMILESO=C(NCCC(O)c1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15ClN2O4/c17-13-7-6-12(10-14(13)19(22)23)16(21)18-9-8-15(20)11-4-2-1-3-5-11/h1-7,10,15,20H,8-9H2,(H,18,21)
InChIKeyXSUVJMKEBKZXBU-UHFFFAOYSA-N
MW334.76 g/mol
LogP3.10
Rot. Bonds6

About 4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide

4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide (PubChem CID 90499571) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is 4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide
PubChem CID90499571
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Name4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide
SMILESO=C(NCCC(O)c1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15ClN2O4/c17-13-7-6-12(10-14(13)19(22)23)16(21)18-9-8-15(20)11-4-2-1-3-5-11/h1-7,10,15,20H,8-9H2,(H,18,21)
InChIKeyXSUVJMKEBKZXBU-UHFFFAOYSA-N
XLogP3.10
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
6-[(4-chloro-3-nitrobenzoyl)amino]hexanoic acid
CID 103602649
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 8798745
[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium
CID 8798525
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410
N-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111472003
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 126189821
2-chloro-N-(3-hydroxy-3-phenylpropyl)pyridine-4-carboxamide
CID 111472064
4-chloro-3-nitrobenzohydrazide
CID 3704353

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide (CID 90499571) is 4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide is O=C(NCCC(O)c1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide?
The InChIKey is XSUVJMKEBKZXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4/c17-13-7-6-12(10-14(13)19(22)23)16(21)18-9-8-15(20)11-4-2-1-3-5-11/h1-7,10,15,20H,8-9H2,(H,18,21).
What are the key properties of 4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide?
4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide has a molecular weight of 334.76 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 90499571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).