4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide

C22H22N2O6 — CID 90576956

IUPAC4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N2O6/c1-4-9-16-10-5-6-11-19(16)30-13-8-7-12-23-22(25)17-14-20(28-2)21(29-3)15-18(17)24(26)27/h4-6,10-11,14-15H,1,9,12-13H2,2-3H3,(H,23,25)
InChIKeyUNNWSMUCELUETJ-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.15
Rot. Bonds9

About 4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide

4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide (PubChem CID 90576956) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
PubChem CID90576956
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N2O6/c1-4-9-16-10-5-6-11-19(16)30-13-8-7-12-23-22(25)17-14-20(28-2)21(29-3)15-18(17)24(26)27/h4-6,10-11,14-15H,1,9,12-13H2,2-3H3,(H,23,25)
InChIKeyUNNWSMUCELUETJ-UHFFFAOYSA-N
XLogP3.15
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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

2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576885
4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
CID 90579786
5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide
CID 90576963
2,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576964
2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131573
4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576870
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576897
1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide
CID 90576778
3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576879
4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131581
4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576857
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide
CID 90576864

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide (CID 90576956) is 4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide is C=CCc1ccccc1OCC#CCNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The InChIKey is UNNWSMUCELUETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-4-9-16-10-5-6-11-19(16)30-13-8-7-12-23-22(25)17-14-20(28-2)21(29-3)15-18(17)24(26)27/h4-6,10-11,14-15H,1,9,12-13H2,2-3H3,(H,23,25).
What are the key properties of 4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide has a molecular weight of 410.43 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide is sourced from PubChem (CID 90576956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).