4-(2,4-dichlorophenoxy)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)butanamide

C21H21Cl2NO4 — CID 108742978

IUPAC4-(2,4-dichlorophenoxy)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)butanamide
SMILESCC1(C)CC(=O)c2cc(NC(=O)CCCOc3ccc(Cl)cc3Cl)ccc2O1
InChIInChI=1S/C21H21Cl2NO4/c1-21(2)12-17(25)15-11-14(6-8-18(15)28-21)24-20(26)4-3-9-27-19-7-5-13(22)10-16(19)23/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,24,26)
InChIKeyBJEVSNRPVATHRD-UHFFFAOYSA-N
MW422.31 g/mol
LogP5.53
Rot. Bonds6

About 4-(2,4-dichlorophenoxy)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)butanamide

4-(2,4-dichlorophenoxy)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)butanamide (PubChem CID 108742978) has the molecular formula C21H21Cl2NO4 and a molecular weight of 422.31 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)butanamide
PubChem CID108742978
Molecular FormulaC21H21Cl2NO4
Molecular Weight422.31 g/mol
Exact Mass421.08
IUPAC Name4-(2,4-dichlorophenoxy)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)butanamide
SMILESCC1(C)CC(=O)c2cc(NC(=O)CCCOc3ccc(Cl)cc3Cl)ccc2O1
InChIInChI=1S/C21H21Cl2NO4/c1-21(2)12-17(25)15-11-14(6-8-18(15)28-21)24-20(26)4-3-9-27-19-7-5-13(22)10-16(19)23/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,24,26)
InChIKeyBJEVSNRPVATHRD-UHFFFAOYSA-N
XLogP5.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.31
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(2,4-dichlorophenoxy)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)butanamide (CID 108742978) is 4-(2,4-dichlorophenoxy)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)butanamide is CC1(C)CC(=O)c2cc(NC(=O)CCCOc3ccc(Cl)cc3Cl)ccc2O1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)butanamide?
The InChIKey is BJEVSNRPVATHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO4/c1-21(2)12-17(25)15-11-14(6-8-18(15)28-21)24-20(26)4-3-9-27-19-7-5-13(22)10-16(19)23/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,24,26).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)butanamide?
4-(2,4-dichlorophenoxy)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)butanamide has a molecular weight of 422.31 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)butanamide is sourced from PubChem (CID 108742978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).