N-[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl]-2-methylpropanamide

C22H22ClNO3 — CID 59724302

IUPACN-[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(C)C)oc2c1
InChIInChI=1S/C22H22ClNO3/c1-12(2)21-19(14-5-7-15(23)8-6-14)20(25)17-10-9-16(11-18(17)27-21)24-22(26)13(3)4/h5-13H,1-4H3,(H,24,26)
InChIKeyLKBNTYOZJGFVPV-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.83
Rot. Bonds4

About N-[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl]-2-methylpropanamide

N-[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl]-2-methylpropanamide (PubChem CID 59724302) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl]-2-methylpropanamide
PubChem CID59724302
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC NameN-[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(C)C)oc2c1
InChIInChI=1S/C22H22ClNO3/c1-12(2)21-19(14-5-7-15(23)8-6-14)20(25)17-10-9-16(11-18(17)27-21)24-22(26)13(3)4/h5-13H,1-4H3,(H,24,26)
InChIKeyLKBNTYOZJGFVPV-UHFFFAOYSA-N
XLogP5.83
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl]-2-methylpropanamide?
The IUPAC name of N-[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl]-2-methylpropanamide (CID 59724302) is N-[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl]-2-methylpropanamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl]-2-methylpropanamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(C)C)oc2c1.
What is the InChIKey of N-[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl]-2-methylpropanamide?
The InChIKey is LKBNTYOZJGFVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-12(2)21-19(14-5-7-15(23)8-6-14)20(25)17-10-9-16(11-18(17)27-21)24-22(26)13(3)4/h5-13H,1-4H3,(H,24,26).
What are the key properties of N-[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl]-2-methylpropanamide?
N-[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl]-2-methylpropanamide has a molecular weight of 383.88 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl]-2-methylpropanamide is sourced from PubChem (CID 59724302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).