2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide

C18H19ClN2O4 — CID 19171139

IUPAC2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide
SMILESCCCCCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C18H19ClN2O4/c1-2-3-4-11-25-15-8-5-13(6-9-15)20-18(22)16-12-14(21(23)24)7-10-17(16)19/h5-10,12H,2-4,11H2,1H3,(H,20,22)
InChIKeyCJOLUFWCVBUDNA-UHFFFAOYSA-N
MW362.81 g/mol
LogP5.07
Rot. Bonds8

About 2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide

2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide (PubChem CID 19171139) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide
PubChem CID19171139
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide
SMILESCCCCCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C18H19ClN2O4/c1-2-3-4-11-25-15-8-5-13(6-9-15)20-18(22)16-12-14(21(23)24)7-10-17(16)19/h5-10,12H,2-4,11H2,1H3,(H,20,22)
InChIKeyCJOLUFWCVBUDNA-UHFFFAOYSA-N
XLogP5.07
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.81
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide
CID 17147139
2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide
CID 130176588
2-chloro-4,5-difluoro-N-(4-pentoxyphenyl)benzamide
CID 600447
N-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide
CID 139950443
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
N-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950405
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9022493
(2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone
CID 134105179
2-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-5-nitrobenzamide
CID 46568580
2-chloro-N-[4-[2-(1,3-dioxoisoindol-2-yl)butoxy]phenyl]-5-nitrobenzamide
CID 139962950
N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide
CID 10204521

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide?
The IUPAC name of 2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide (CID 19171139) is 2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide?
The canonical SMILES for 2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide is CCCCCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide?
The InChIKey is CJOLUFWCVBUDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-2-3-4-11-25-15-8-5-13(6-9-15)20-18(22)16-12-14(21(23)24)7-10-17(16)19/h5-10,12H,2-4,11H2,1H3,(H,20,22).
What are the key properties of 2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide?
2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide has a molecular weight of 362.81 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide is sourced from PubChem (CID 19171139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).