2-chloro-N-[4-[2-(1,3-dioxoisoindol-2-yl)butoxy]phenyl]-5-nitrobenzamide

C25H20ClN3O6 — CID 139962950

IUPAC2-chloro-N-[4-[2-(1,3-dioxoisoindol-2-yl)butoxy]phenyl]-5-nitrobenzamide
SMILESCCC(COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H20ClN3O6/c1-2-16(28-24(31)19-5-3-4-6-20(19)25(28)32)14-35-18-10-7-15(8-11-18)27-23(30)21-13-17(29(33)34)9-12-22(21)26/h3-13,16H,2,14H2,1H3,(H,27,30)
InChIKeyNNCSTQNSMRLLEO-UHFFFAOYSA-N
MW493.90 g/mol
LogP4.95
Rot. Bonds8

About 2-chloro-N-[4-[2-(1,3-dioxoisoindol-2-yl)butoxy]phenyl]-5-nitrobenzamide

2-chloro-N-[4-[2-(1,3-dioxoisoindol-2-yl)butoxy]phenyl]-5-nitrobenzamide (PubChem CID 139962950) has the molecular formula C25H20ClN3O6 and a molecular weight of 493.90 g/mol. Its IUPAC name is 2-chloro-N-[4-[2-(1,3-dioxoisoindol-2-yl)butoxy]phenyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[2-(1,3-dioxoisoindol-2-yl)butoxy]phenyl]-5-nitrobenzamide
PubChem CID139962950
Molecular FormulaC25H20ClN3O6
Molecular Weight493.90 g/mol
Exact Mass493.10
IUPAC Name2-chloro-N-[4-[2-(1,3-dioxoisoindol-2-yl)butoxy]phenyl]-5-nitrobenzamide
SMILESCCC(COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H20ClN3O6/c1-2-16(28-24(31)19-5-3-4-6-20(19)25(28)32)14-35-18-10-7-15(8-11-18)27-23(30)21-13-17(29(33)34)9-12-22(21)26/h3-13,16H,2,14H2,1H3,(H,27,30)
InChIKeyNNCSTQNSMRLLEO-UHFFFAOYSA-N
XLogP4.95
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.90
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 19171139
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CID 17147139
2-chloro-5-nitro-N-(4-pyridin-2-yloxyphenyl)benzamide
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2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
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N-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide
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2-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-5-nitrobenzamide
CID 46568580
2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide
CID 2833986
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
2-chloro-4-nitro-N-(4-phenoxyphenyl)benzamide
CID 1291023
2-chloro-5-nitro-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 78788516
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CID 139950443

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[2-(1,3-dioxoisoindol-2-yl)butoxy]phenyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-[2-(1,3-dioxoisoindol-2-yl)butoxy]phenyl]-5-nitrobenzamide (CID 139962950) is 2-chloro-N-[4-[2-(1,3-dioxoisoindol-2-yl)butoxy]phenyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-[2-(1,3-dioxoisoindol-2-yl)butoxy]phenyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-[2-(1,3-dioxoisoindol-2-yl)butoxy]phenyl]-5-nitrobenzamide is CCC(COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-chloro-N-[4-[2-(1,3-dioxoisoindol-2-yl)butoxy]phenyl]-5-nitrobenzamide?
The InChIKey is NNCSTQNSMRLLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O6/c1-2-16(28-24(31)19-5-3-4-6-20(19)25(28)32)14-35-18-10-7-15(8-11-18)27-23(30)21-13-17(29(33)34)9-12-22(21)26/h3-13,16H,2,14H2,1H3,(H,27,30).
What are the key properties of 2-chloro-N-[4-[2-(1,3-dioxoisoindol-2-yl)butoxy]phenyl]-5-nitrobenzamide?
2-chloro-N-[4-[2-(1,3-dioxoisoindol-2-yl)butoxy]phenyl]-5-nitrobenzamide has a molecular weight of 493.90 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[2-(1,3-dioxoisoindol-2-yl)butoxy]phenyl]-5-nitrobenzamide is sourced from PubChem (CID 139962950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).