4-[(1,2-dihydroacenaphthylen-5-ylamino)methyl]-6,7-dimethylchromen-2-one

C24H21NO2 — CID 112804433

IUPAC4-[(1,2-dihydroacenaphthylen-5-ylamino)methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CNc3ccc4c5c(cccc35)CC4)c2cc1C
InChIInChI=1S/C24H21NO2/c1-14-10-20-18(12-23(26)27-22(20)11-15(14)2)13-25-21-9-8-17-7-6-16-4-3-5-19(21)24(16)17/h3-5,8-12,25H,6-7,13H2,1-2H3
InChIKeyXKGHEBPJLNRSLW-UHFFFAOYSA-N
MW355.44 g/mol
LogP5.27
Rot. Bonds3

About 4-[(1,2-dihydroacenaphthylen-5-ylamino)methyl]-6,7-dimethylchromen-2-one

4-[(1,2-dihydroacenaphthylen-5-ylamino)methyl]-6,7-dimethylchromen-2-one (PubChem CID 112804433) has the molecular formula C24H21NO2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[(1,2-dihydroacenaphthylen-5-ylamino)methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[(1,2-dihydroacenaphthylen-5-ylamino)methyl]-6,7-dimethylchromen-2-one
PubChem CID112804433
Molecular FormulaC24H21NO2
Molecular Weight355.44 g/mol
Exact Mass355.16
IUPAC Name4-[(1,2-dihydroacenaphthylen-5-ylamino)methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CNc3ccc4c5c(cccc35)CC4)c2cc1C
InChIInChI=1S/C24H21NO2/c1-14-10-20-18(12-23(26)27-22(20)11-15(14)2)13-25-21-9-8-17-7-6-16-4-3-5-19(21)24(16)17/h3-5,8-12,25H,6-7,13H2,1-2H3
InChIKeyXKGHEBPJLNRSLW-UHFFFAOYSA-N
XLogP5.27
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one
CID 9346800
N-benzyl-2-[(6,7-dimethyl-2-oxochromen-4-yl)methylamino]benzamide
CID 9347720
4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]methyl]-6,7-dimethylchromen-2-one
CID 112800294
6,7-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]chromen-2-one
CID 9256676
4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one
CID 3755720
6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264108
4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 8920388
2-methyl-4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylamino]benzamide
CID 91642273
6,7-dimethyl-4-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]chromen-2-one
CID 9260416
4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
CID 9251054
N-[2-[(6,7-dimethyl-2-oxochromen-4-yl)methylamino]ethyl]acetamide
CID 9262867
4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 7516697

Frequently Asked Questions

What is the IUPAC name of 4-[(1,2-dihydroacenaphthylen-5-ylamino)methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[(1,2-dihydroacenaphthylen-5-ylamino)methyl]-6,7-dimethylchromen-2-one (CID 112804433) is 4-[(1,2-dihydroacenaphthylen-5-ylamino)methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[(1,2-dihydroacenaphthylen-5-ylamino)methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[(1,2-dihydroacenaphthylen-5-ylamino)methyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(CNc3ccc4c5c(cccc35)CC4)c2cc1C.
What is the InChIKey of 4-[(1,2-dihydroacenaphthylen-5-ylamino)methyl]-6,7-dimethylchromen-2-one?
The InChIKey is XKGHEBPJLNRSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2/c1-14-10-20-18(12-23(26)27-22(20)11-15(14)2)13-25-21-9-8-17-7-6-16-4-3-5-19(21)24(16)17/h3-5,8-12,25H,6-7,13H2,1-2H3.
What are the key properties of 4-[(1,2-dihydroacenaphthylen-5-ylamino)methyl]-6,7-dimethylchromen-2-one?
4-[(1,2-dihydroacenaphthylen-5-ylamino)methyl]-6,7-dimethylchromen-2-one has a molecular weight of 355.44 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,2-dihydroacenaphthylen-5-ylamino)methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 112804433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).