N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide

C21H21NO4 — CID 7470756

IUPACN-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc2cccc(OC)c2oc1=O
InChIInChI=1S/C21H21NO4/c1-4-13-8-6-9-14(5-2)18(13)22-20(23)16-12-15-10-7-11-17(25-3)19(15)26-21(16)24/h6-12H,4-5H2,1-3H3,(H,22,23)
InChIKeyVUDKTQGTIXZVBH-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.18
Rot. Bonds5

About N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide

N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide (PubChem CID 7470756) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
PubChem CID7470756
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC NameN-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc2cccc(OC)c2oc1=O
InChIInChI=1S/C21H21NO4/c1-4-13-8-6-9-14(5-2)18(13)22-20(23)16-12-15-10-7-11-17(25-3)19(15)26-21(16)24/h6-12H,4-5H2,1-3H3,(H,22,23)
InChIKeyVUDKTQGTIXZVBH-UHFFFAOYSA-N
XLogP4.18
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 708002
8-ethoxy-N-(2-ethylphenyl)-2-oxochromene-3-carboxamide
CID 16645381
N-(2-fluorophenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 749756
8-methoxy-2-oxo-N-[2-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 1307889
N-(2,5-dimethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 16896367
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-methoxy-2-oxochromene-3-carboxamide
CID 43973904
2-hydroxy-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid
CID 66485426
N-(4-bromo-2-methylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 9264254
8-chloro-N-(2-ethyl-6-methylphenyl)-2-oxochromene-3-carboxamide
CID 100794759
N,N-diethyl-8-methoxy-2-oxochromene-3-carboxamide
CID 807442
N-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 17087466
(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid
CID 10493768

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide (CID 7470756) is N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1cc2cccc(OC)c2oc1=O.
What is the InChIKey of N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is VUDKTQGTIXZVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-4-13-8-6-9-14(5-2)18(13)22-20(23)16-12-15-10-7-11-17(25-3)19(15)26-21(16)24/h6-12H,4-5H2,1-3H3,(H,22,23).
What are the key properties of N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide?
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 351.40 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 7470756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).