N-(2,2-dimethylundecyl)-N-octyl-4-oxochromene-2-carboxamide

C31H49NO3 — CID 151190765

IUPACN-(2,2-dimethylundecyl)-N-octyl-4-oxochromene-2-carboxamide
SMILESCCCCCCCCCC(C)(C)CN(CCCCCCCC)C(=O)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C31H49NO3/c1-5-7-9-11-13-14-18-22-31(3,4)25-32(23-19-15-12-10-8-6-2)30(34)29-24-27(33)26-20-16-17-21-28(26)35-29/h16-17,20-21,24H,5-15,18-19,22-23,25H2,1-4H3
InChIKeyNGGPENVGVTZWBF-UHFFFAOYSA-N
MW483.74 g/mol
LogP8.76
Rot. Bonds18

About N-(2,2-dimethylundecyl)-N-octyl-4-oxochromene-2-carboxamide

N-(2,2-dimethylundecyl)-N-octyl-4-oxochromene-2-carboxamide (PubChem CID 151190765) has the molecular formula C31H49NO3 and a molecular weight of 483.74 g/mol. Its IUPAC name is N-(2,2-dimethylundecyl)-N-octyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylundecyl)-N-octyl-4-oxochromene-2-carboxamide
PubChem CID151190765
Molecular FormulaC31H49NO3
Molecular Weight483.74 g/mol
Exact Mass483.37
IUPAC NameN-(2,2-dimethylundecyl)-N-octyl-4-oxochromene-2-carboxamide
SMILESCCCCCCCCCC(C)(C)CN(CCCCCCCC)C(=O)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C31H49NO3/c1-5-7-9-11-13-14-18-22-31(3,4)25-32(23-19-15-12-10-8-6-2)30(34)29-24-27(33)26-20-16-17-21-28(26)35-29/h16-17,20-21,24H,5-15,18-19,22-23,25H2,1-4H3
InChIKeyNGGPENVGVTZWBF-UHFFFAOYSA-N
XLogP8.76
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.74
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentyl 4-oxochromene-2-carboxylate
CID 141077364
N-butyl-4-oxochromene-2-carboxamide
CID 11253603
N-(azetidin-3-yl)-4-oxo-N-propylchromene-2-carboxamide
CID 66181389
N-(2-hydroxy-2-methylpentyl)-4-oxochromene-2-carboxamide
CID 103713082
4-oxo-N,N-di(propan-2-yl)chromene-2-carboxamide
CID 15041163
N-benzyl-N-methyl-4-oxochromene-2-carboxamide
CID 4056065
N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxochromene-2-carboxamide
CID 46993360
N-[(4-methoxyphenyl)methyl]-4-oxo-N-prop-2-enylchromene-2-carboxamide
CID 47064295
N-(2-aminoethyl)-4-oxochromene-2-carboxamide
CID 54880765
N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-4-oxochromene-2-carboxamide
CID 56754468
N-cyclopropyl-4-oxo-N-piperidin-4-ylchromene-2-carboxamide
CID 167810912
N-[3-(ethylamino)propyl]-4-oxochromene-2-carboxamide
CID 43601604

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylundecyl)-N-octyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-(2,2-dimethylundecyl)-N-octyl-4-oxochromene-2-carboxamide (CID 151190765) is N-(2,2-dimethylundecyl)-N-octyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-(2,2-dimethylundecyl)-N-octyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-(2,2-dimethylundecyl)-N-octyl-4-oxochromene-2-carboxamide is CCCCCCCCCC(C)(C)CN(CCCCCCCC)C(=O)c1cc(=O)c2ccccc2o1.
What is the InChIKey of N-(2,2-dimethylundecyl)-N-octyl-4-oxochromene-2-carboxamide?
The InChIKey is NGGPENVGVTZWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49NO3/c1-5-7-9-11-13-14-18-22-31(3,4)25-32(23-19-15-12-10-8-6-2)30(34)29-24-27(33)26-20-16-17-21-28(26)35-29/h16-17,20-21,24H,5-15,18-19,22-23,25H2,1-4H3.
What are the key properties of N-(2,2-dimethylundecyl)-N-octyl-4-oxochromene-2-carboxamide?
N-(2,2-dimethylundecyl)-N-octyl-4-oxochromene-2-carboxamide has a molecular weight of 483.74 g/mol, XLogP of 8.76, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylundecyl)-N-octyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 151190765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).