N-(5-methylhexan-2-yl)-4-oxochromene-2-carboxamide

C17H21NO3 — CID 78788697

IUPACN-(5-methylhexan-2-yl)-4-oxochromene-2-carboxamide
SMILESCC(C)CCC(C)NC(=O)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C17H21NO3/c1-11(2)8-9-12(3)18-17(20)16-10-14(19)13-6-4-5-7-15(13)21-16/h4-7,10-12H,8-9H2,1-3H3,(H,18,20)
InChIKeyQQEDYMYLAKGVRQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.35
Rot. Bonds5

About N-(5-methylhexan-2-yl)-4-oxochromene-2-carboxamide

N-(5-methylhexan-2-yl)-4-oxochromene-2-carboxamide (PubChem CID 78788697) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-(5-methylhexan-2-yl)-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-(5-methylhexan-2-yl)-4-oxochromene-2-carboxamide
PubChem CID78788697
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC NameN-(5-methylhexan-2-yl)-4-oxochromene-2-carboxamide
SMILESCC(C)CCC(C)NC(=O)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C17H21NO3/c1-11(2)8-9-12(3)18-17(20)16-10-14(19)13-6-4-5-7-15(13)21-16/h4-7,10-12H,8-9H2,1-3H3,(H,18,20)
InChIKeyQQEDYMYLAKGVRQ-UHFFFAOYSA-N
XLogP3.35
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl-[(4S)-4-[(4-oxochromene-2-carbonyl)amino]pentyl]azanium
CID 2374163
N-(1-hydroxy-4-methylpentan-2-yl)-4-oxochromene-2-carboxamide
CID 61246614
4-hydroxy-2-[(4-oxochromene-2-carbonyl)amino]butanoic acid
CID 61244550
(2R)-4-hydroxy-2-[(4-oxochromene-2-carbonyl)amino]butanoic acid
CID 107822689
N-[1-(4-ethoxyphenyl)ethyl]-4-oxochromene-2-carboxamide
CID 134010201
N-(4-hydroxypentyl)-4-oxochromene-2-carboxamide
CID 107300405
2-methyl-3-[(4-oxochromene-2-carbonyl)amino]propanoic acid
CID 62675118
2-methylpropyl 4-oxochromene-2-carboxylate
CID 11837284
N-(2-aminoethyl)-4-oxochromene-2-carboxamide
CID 54880765
N-butyl-4-oxochromene-2-carboxamide
CID 11253603
N-[1-(4-methoxyphenyl)propyl]-4-oxochromene-2-carboxamide
CID 78798389
N-butan-2-ylbenzo[e][1]benzofuran-2-carboxamide
CID 2986419

Frequently Asked Questions

What is the IUPAC name of N-(5-methylhexan-2-yl)-4-oxochromene-2-carboxamide?
The IUPAC name of N-(5-methylhexan-2-yl)-4-oxochromene-2-carboxamide (CID 78788697) is N-(5-methylhexan-2-yl)-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-(5-methylhexan-2-yl)-4-oxochromene-2-carboxamide?
The canonical SMILES for N-(5-methylhexan-2-yl)-4-oxochromene-2-carboxamide is CC(C)CCC(C)NC(=O)c1cc(=O)c2ccccc2o1.
What is the InChIKey of N-(5-methylhexan-2-yl)-4-oxochromene-2-carboxamide?
The InChIKey is QQEDYMYLAKGVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11(2)8-9-12(3)18-17(20)16-10-14(19)13-6-4-5-7-15(13)21-16/h4-7,10-12H,8-9H2,1-3H3,(H,18,20).
What are the key properties of N-(5-methylhexan-2-yl)-4-oxochromene-2-carboxamide?
N-(5-methylhexan-2-yl)-4-oxochromene-2-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexan-2-yl)-4-oxochromene-2-carboxamide is sourced from PubChem (CID 78788697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).