N,N-dihexyl-2-oxochromene-3-carboxamide

C22H31NO3 — CID 5169444

IUPACN,N-dihexyl-2-oxochromene-3-carboxamide
SMILESCCCCCCN(CCCCCC)C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H31NO3/c1-3-5-7-11-15-23(16-12-8-6-4-2)21(24)19-17-18-13-9-10-14-20(18)26-22(19)25/h9-10,13-14,17H,3-8,11-12,15-16H2,1-2H3
InChIKeyKRTYKJZNFGMMCT-UHFFFAOYSA-N
MW357.49 g/mol
LogP5.40
Rot. Bonds11

About N,N-dihexyl-2-oxochromene-3-carboxamide

N,N-dihexyl-2-oxochromene-3-carboxamide (PubChem CID 5169444) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is N,N-dihexyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN,N-dihexyl-2-oxochromene-3-carboxamide
PubChem CID5169444
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC NameN,N-dihexyl-2-oxochromene-3-carboxamide
SMILESCCCCCCN(CCCCCC)C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H31NO3/c1-3-5-7-11-15-23(16-12-8-6-4-2)21(24)19-17-18-13-9-10-14-20(18)26-22(19)25/h9-10,13-14,17H,3-8,11-12,15-16H2,1-2H3
InChIKeyKRTYKJZNFGMMCT-UHFFFAOYSA-N
XLogP5.40
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dihexyl-2-oxochromene-3-carboxamide?
The IUPAC name of N,N-dihexyl-2-oxochromene-3-carboxamide (CID 5169444) is N,N-dihexyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for N,N-dihexyl-2-oxochromene-3-carboxamide?
The canonical SMILES for N,N-dihexyl-2-oxochromene-3-carboxamide is CCCCCCN(CCCCCC)C(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of N,N-dihexyl-2-oxochromene-3-carboxamide?
The InChIKey is KRTYKJZNFGMMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-3-5-7-11-15-23(16-12-8-6-4-2)21(24)19-17-18-13-9-10-14-20(18)26-22(19)25/h9-10,13-14,17H,3-8,11-12,15-16H2,1-2H3.
What are the key properties of N,N-dihexyl-2-oxochromene-3-carboxamide?
N,N-dihexyl-2-oxochromene-3-carboxamide has a molecular weight of 357.49 g/mol, XLogP of 5.40, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihexyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 5169444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).