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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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).