N-[6-methoxy-7-[5-[(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)oxy]pentoxy]-2-oxochromen-3-yl]acetamide

C19H21N3O8 — CID 162663123

IUPACN-[6-methoxy-7-[5-[(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)oxy]pentoxy]-2-oxochromen-3-yl]acetamide
SMILESCOc1cc2cc(NC(C)=O)c(=O)oc2cc1OCCCCCOc1c[n+]([O-])on1
InChIInChI=1S/C19H21N3O8/c1-12(23)20-14-8-13-9-16(26-2)17(10-15(13)29-19(14)24)27-6-4-3-5-7-28-18-11-22(25)30-21-18/h8-11H,3-7H2,1-2H3,(H,20,23)
InChIKeyKUGLXAUOCJDDGS-UHFFFAOYSA-N
MW419.39 g/mol
LogP2.01
Rot. Bonds10

About N-[6-methoxy-7-[5-[(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)oxy]pentoxy]-2-oxochromen-3-yl]acetamide

N-[6-methoxy-7-[5-[(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)oxy]pentoxy]-2-oxochromen-3-yl]acetamide (PubChem CID 162663123) has the molecular formula C19H21N3O8 and a molecular weight of 419.39 g/mol. Its IUPAC name is N-[6-methoxy-7-[5-[(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)oxy]pentoxy]-2-oxochromen-3-yl]acetamide.

Molecular Properties

Compound NameN-[6-methoxy-7-[5-[(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)oxy]pentoxy]-2-oxochromen-3-yl]acetamide
PubChem CID162663123
Molecular FormulaC19H21N3O8
Molecular Weight419.39 g/mol
Exact Mass419.13
IUPAC NameN-[6-methoxy-7-[5-[(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)oxy]pentoxy]-2-oxochromen-3-yl]acetamide
SMILESCOc1cc2cc(NC(C)=O)c(=O)oc2cc1OCCCCCOc1c[n+]([O-])on1
InChIInChI=1S/C19H21N3O8/c1-12(23)20-14-8-13-9-16(26-2)17(10-15(13)29-19(14)24)27-6-4-3-5-7-28-18-11-22(25)30-21-18/h8-11H,3-7H2,1-2H3,(H,20,23)
InChIKeyKUGLXAUOCJDDGS-UHFFFAOYSA-N
XLogP2.01
TPSA139.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

N-[7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-6-methoxy-2-oxochromen-3-yl]acetamide
CID 162675741
2-(3-acetamido-6-methoxy-2-oxochromen-7-yl)oxy-N-(3,4-dimethoxyphenyl)acetamide
CID 62705146
N-(6-chloro-2-oxochromen-3-yl)-3,4-dimethoxybenzamide
CID 1208241
4-[(7-methoxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-8-yl)oxy]butyl methanesulfonate
CID 19927634
4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid
CID 54430844
3-(6-methoxy-2-oxochromen-7-yl)oxypropyl methanesulfonate
CID 19927657
6-[5-(2-carboxy-7-methoxy-4-oxochromen-6-yl)oxypentoxy]-7-methoxy-4-oxochromene-2-carboxylic acid;dihydrate
CID 162076877
2-methoxy-5-nitro-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 15994043
N-[6-[(4-methylphenyl)sulfonylamino]-2-oxochromen-3-yl]acetamide
CID 2798637
dimethyl 2-[(3-acetamido-2-oxochromen-6-yl)amino]but-2-enedioate
CID 2798723
N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide
CID 54577222
[3-[(2-methoxybenzoyl)amino]-2-oxochromen-7-yl] acetate
CID 15993112

Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-7-[5-[(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)oxy]pentoxy]-2-oxochromen-3-yl]acetamide?
The IUPAC name of N-[6-methoxy-7-[5-[(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)oxy]pentoxy]-2-oxochromen-3-yl]acetamide (CID 162663123) is N-[6-methoxy-7-[5-[(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)oxy]pentoxy]-2-oxochromen-3-yl]acetamide.
What is the SMILES notation for N-[6-methoxy-7-[5-[(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)oxy]pentoxy]-2-oxochromen-3-yl]acetamide?
The canonical SMILES for N-[6-methoxy-7-[5-[(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)oxy]pentoxy]-2-oxochromen-3-yl]acetamide is COc1cc2cc(NC(C)=O)c(=O)oc2cc1OCCCCCOc1c[n+]([O-])on1.
What is the InChIKey of N-[6-methoxy-7-[5-[(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)oxy]pentoxy]-2-oxochromen-3-yl]acetamide?
The InChIKey is KUGLXAUOCJDDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O8/c1-12(23)20-14-8-13-9-16(26-2)17(10-15(13)29-19(14)24)27-6-4-3-5-7-28-18-11-22(25)30-21-18/h8-11H,3-7H2,1-2H3,(H,20,23).
What are the key properties of N-[6-methoxy-7-[5-[(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)oxy]pentoxy]-2-oxochromen-3-yl]acetamide?
N-[6-methoxy-7-[5-[(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)oxy]pentoxy]-2-oxochromen-3-yl]acetamide has a molecular weight of 419.39 g/mol, XLogP of 2.01, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methoxy-7-[5-[(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)oxy]pentoxy]-2-oxochromen-3-yl]acetamide is sourced from PubChem (CID 162663123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).