4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one

C20H19NO3 — CID 9345895

IUPAC4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one
SMILESCC(=O)c1ccc(NCc2cc(=O)oc3c(C)c(C)ccc23)cc1
InChIInChI=1S/C20H19NO3/c1-12-4-9-18-16(10-19(23)24-20(18)13(12)2)11-21-17-7-5-15(6-8-17)14(3)22/h4-10,21H,11H2,1-3H3
InChIKeyDBSULWOKESJBKK-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.22
Rot. Bonds4

About 4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one

4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one (PubChem CID 9345895) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one
PubChem CID9345895
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one
SMILESCC(=O)c1ccc(NCc2cc(=O)oc3c(C)c(C)ccc23)cc1
InChIInChI=1S/C20H19NO3/c1-12-4-9-18-16(10-19(23)24-20(18)13(12)2)11-21-17-7-5-15(6-8-17)14(3)22/h4-10,21H,11H2,1-3H3
InChIKeyDBSULWOKESJBKK-UHFFFAOYSA-N
XLogP4.22
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one
CID 7928687
N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-fluorophenyl]acetamide
CID 34067725
N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide
CID 34068677
3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylbenzamide
CID 60537644
N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide
CID 31268490
1-[4-[(2,5-dimethylphenyl)methylamino]phenyl]ethanone
CID 83313035
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one
CID 9264789
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534826
N-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]oxolane-2-carboxamide
CID 110275082
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
7-hydroxy-8-methyl-4-[[4-(4-methylpyrimidin-2-yl)anilino]methyl]chromen-2-one
CID 99186000

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one (CID 9345895) is 4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one is CC(=O)c1ccc(NCc2cc(=O)oc3c(C)c(C)ccc23)cc1.
What is the InChIKey of 4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one?
The InChIKey is DBSULWOKESJBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-12-4-9-18-16(10-19(23)24-20(18)13(12)2)11-21-17-7-5-15(6-8-17)14(3)22/h4-10,21H,11H2,1-3H3.
What are the key properties of 4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one?
4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one has a molecular weight of 321.38 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 9345895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).