N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-methoxy-2-oxochromene-3-carboxamide

C22H19N3O5 — CID 43973904

IUPACN-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCCc1ccc(Cc2nnc(NC(=O)c3cc4cccc(OC)c4oc3=O)o2)cc1
InChIInChI=1S/C22H19N3O5/c1-3-13-7-9-14(10-8-13)11-18-24-25-22(29-18)23-20(26)16-12-15-5-4-6-17(28-2)19(15)30-21(16)27/h4-10,12H,3,11H2,1-2H3,(H,23,25,26)
InChIKeyNJQWGFKSCMEBPW-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.59
Rot. Bonds6

About N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-methoxy-2-oxochromene-3-carboxamide

N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-methoxy-2-oxochromene-3-carboxamide (PubChem CID 43973904) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-methoxy-2-oxochromene-3-carboxamide
PubChem CID43973904
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC NameN-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCCc1ccc(Cc2nnc(NC(=O)c3cc4cccc(OC)c4oc3=O)o2)cc1
InChIInChI=1S/C22H19N3O5/c1-3-13-7-9-14(10-8-13)11-18-24-25-22(29-18)23-20(26)16-12-15-5-4-6-17(28-2)19(15)30-21(16)27/h4-10,12H,3,11H2,1-2H3,(H,23,25,26)
InChIKeyNJQWGFKSCMEBPW-UHFFFAOYSA-N
XLogP3.59
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethoxybenzamide
CID 43973812
7-methoxy-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide
CID 43973948
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756
3-methoxy-N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]naphthalene-2-carboxamide
CID 43973259
N-(2-ethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 708002
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-7-methoxy-1-benzofuran-2-carboxamide
CID 41226801
3-methoxy-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]naphthalene-2-carboxamide
CID 43974075
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,4-difluorobenzamide
CID 43973703
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxybenzamide
CID 43974321
N-(2-fluorophenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 749756
7-ethoxy-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide
CID 43974153
8-methoxy-2-oxo-N-[2-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 1307889

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-methoxy-2-oxochromene-3-carboxamide (CID 43973904) is N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-methoxy-2-oxochromene-3-carboxamide is CCc1ccc(Cc2nnc(NC(=O)c3cc4cccc(OC)c4oc3=O)o2)cc1.
What is the InChIKey of N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is NJQWGFKSCMEBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-3-13-7-9-14(10-8-13)11-18-24-25-22(29-18)23-20(26)16-12-15-5-4-6-17(28-2)19(15)30-21(16)27/h4-10,12H,3,11H2,1-2H3,(H,23,25,26).
What are the key properties of N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-methoxy-2-oxochromene-3-carboxamide?
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 405.41 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 43973904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).