N-acetylacetamide;1,4-dihydrochrysene-2,3-dione

C22H19NO4 — CID 174388354

IUPACN-acetylacetamide;1,4-dihydrochrysene-2,3-dione
SMILESCC(=O)NC(C)=O.O=C1Cc2ccc3c(ccc4ccccc43)c2CC1=O
InChIInChI=1S/C18H12O2.C4H7NO2/c19-17-9-12-6-8-14-13-4-2-1-3-11(13)5-7-15(14)16(12)10-18(17)20;1-3(6)5-4(2)7/h1-8H,9-10H2;1-2H3,(H,5,6,7)
InChIKeyZYZCHAQNFHRPJG-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.90
Rot. Bonds

About N-acetylacetamide;1,4-dihydrochrysene-2,3-dione

N-acetylacetamide;1,4-dihydrochrysene-2,3-dione (PubChem CID 174388354) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-acetylacetamide;1,4-dihydrochrysene-2,3-dione.

Molecular Properties

Compound NameN-acetylacetamide;1,4-dihydrochrysene-2,3-dione
PubChem CID174388354
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC NameN-acetylacetamide;1,4-dihydrochrysene-2,3-dione
SMILESCC(=O)NC(C)=O.O=C1Cc2ccc3c(ccc4ccccc43)c2CC1=O
InChIInChI=1S/C18H12O2.C4H7NO2/c19-17-9-12-6-8-14-13-4-2-1-3-11(13)5-7-15(14)16(12)10-18(17)20;1-3(6)5-4(2)7/h1-8H,9-10H2;1-2H3,(H,5,6,7)
InChIKeyZYZCHAQNFHRPJG-UHFFFAOYSA-N
XLogP2.90
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,4-dihydro-1H-picen-3-one
CID 91098928
acetic acid;chrysene
CID 175201446
1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene
CID 174551823
chrysene;2-methylprop-1-ene
CID 173244266
phthalic acid;1,2,3,4-tetrahydrochrysene
CID 174257293
3H-cyclopenta[a]naphthalene-1,2-dione
CID 67055632
1,2-dimethylhydrazine;diphenylmethanone;phenanthrene
CID 160628551
1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene
CID 174595165
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
methane;1,2,3,4-tetrahydrochrysene
CID 174298676
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
phenanthren-2-yl(phenyl)methanone
CID 131857195

Frequently Asked Questions

What is the IUPAC name of N-acetylacetamide;1,4-dihydrochrysene-2,3-dione?
The IUPAC name of N-acetylacetamide;1,4-dihydrochrysene-2,3-dione (CID 174388354) is N-acetylacetamide;1,4-dihydrochrysene-2,3-dione.
What is the SMILES notation for N-acetylacetamide;1,4-dihydrochrysene-2,3-dione?
The canonical SMILES for N-acetylacetamide;1,4-dihydrochrysene-2,3-dione is CC(=O)NC(C)=O.O=C1Cc2ccc3c(ccc4ccccc43)c2CC1=O.
What is the InChIKey of N-acetylacetamide;1,4-dihydrochrysene-2,3-dione?
The InChIKey is ZYZCHAQNFHRPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O2.C4H7NO2/c19-17-9-12-6-8-14-13-4-2-1-3-11(13)5-7-15(14)16(12)10-18(17)20;1-3(6)5-4(2)7/h1-8H,9-10H2;1-2H3,(H,5,6,7).
What are the key properties of N-acetylacetamide;1,4-dihydrochrysene-2,3-dione?
N-acetylacetamide;1,4-dihydrochrysene-2,3-dione has a molecular weight of 361.40 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetylacetamide;1,4-dihydrochrysene-2,3-dione is sourced from PubChem (CID 174388354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).