4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide

C22H19N3O6 — CID 90579786

IUPAC4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
SMILESCOc1cc(C(=O)NCC#CCOc2cccc3cccnc23)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H19N3O6/c1-29-19-13-16(17(25(27)28)14-20(19)30-2)22(26)24-10-3-4-12-31-18-9-5-7-15-8-6-11-23-21(15)18/h5-9,11,13-14H,10,12H2,1-2H3,(H,24,26)
InChIKeyDWDXLIIGGAKUKN-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.97
Rot. Bonds7

About 4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide

4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide (PubChem CID 90579786) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
PubChem CID90579786
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
SMILESCOc1cc(C(=O)NCC#CCOc2cccc3cccnc23)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H19N3O6/c1-29-19-13-16(17(25(27)28)14-20(19)30-2)22(26)24-10-3-4-12-31-18-9-5-7-15-8-6-11-23-21(15)18/h5-9,11,13-14H,10,12H2,1-2H3,(H,24,26)
InChIKeyDWDXLIIGGAKUKN-UHFFFAOYSA-N
XLogP2.97
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
CID 90579692
4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576956
2-chloro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
CID 90579697
N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide
CID 90579722
2-(4-fluorophenyl)-N-(4-quinolin-8-yloxybut-2-ynyl)acetamide
CID 90579752
1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea
CID 90579893
4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31871227
2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580096
5-(furan-2-yl)-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-3-carboxamide
CID 90579599
4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
CID 90579918
N-(4-quinolin-8-yloxybut-2-ynyl)pentanamide
CID 90579647
N-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide
CID 90575574

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide (CID 90579786) is 4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide is COc1cc(C(=O)NCC#CCOc2cccc3cccnc23)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide?
The InChIKey is DWDXLIIGGAKUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-29-19-13-16(17(25(27)28)14-20(19)30-2)22(26)24-10-3-4-12-31-18-9-5-7-15-8-6-11-23-21(15)18/h5-9,11,13-14H,10,12H2,1-2H3,(H,24,26).
What are the key properties of 4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide?
4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide has a molecular weight of 421.41 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide is sourced from PubChem (CID 90579786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).