4-[1-butylimino-3-(4-methoxyphenyl)isochromen-4-yl]butan-2-one

C24H27NO3 — CID 132555150

IUPAC4-[1-butylimino-3-(4-methoxyphenyl)isochromen-4-yl]butan-2-one
SMILESCCCC/N=c1\oc(-c2ccc(OC)cc2)c(CCC(C)=O)c2ccccc12
InChIInChI=1S/C24H27NO3/c1-4-5-16-25-24-22-9-7-6-8-20(22)21(15-10-17(2)26)23(28-24)18-11-13-19(27-3)14-12-18/h6-9,11-14H,4-5,10,15-16H2,1-3H3/b25-24-
InChIKeyOSVPKJLQZZUFOX-IZHYLOQSSA-N
MW377.48 g/mol
LogP5.33
Rot. Bonds8

About 4-[1-butylimino-3-(4-methoxyphenyl)isochromen-4-yl]butan-2-one

4-[1-butylimino-3-(4-methoxyphenyl)isochromen-4-yl]butan-2-one (PubChem CID 132555150) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 4-[1-butylimino-3-(4-methoxyphenyl)isochromen-4-yl]butan-2-one.

Molecular Properties

Compound Name4-[1-butylimino-3-(4-methoxyphenyl)isochromen-4-yl]butan-2-one
PubChem CID132555150
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name4-[1-butylimino-3-(4-methoxyphenyl)isochromen-4-yl]butan-2-one
SMILESCCCC/N=c1\oc(-c2ccc(OC)cc2)c(CCC(C)=O)c2ccccc12
InChIInChI=1S/C24H27NO3/c1-4-5-16-25-24-22-9-7-6-8-20(22)21(15-10-17(2)26)23(28-24)18-11-13-19(27-3)14-12-18/h6-9,11-14H,4-5,10,15-16H2,1-3H3/b25-24-
InChIKeyOSVPKJLQZZUFOX-IZHYLOQSSA-N
XLogP5.33
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methoxyphenyl)-1-benzofuran-3-yl]pentan-3-one
CID 101462392
anisole;hexadecan-2-one
CID 167511071
(3-butyl-1-benzofuran-2-yl)-(4-methoxyphenyl)methanone
CID 160606304
4-(2-benzhydrylprop-2-enyl)-3-(4-methoxyphenyl)isochromen-1-one
CID 139261782
N-[(4-methoxyphenyl)methyl]pentanamide
CID 2169969
1-(3-methoxycarbazol-9-yl)pentan-1-one
CID 153297253
2-(4-methoxyphenyl)-1-benzofuran-3-carbaldehyde
CID 12550686
ethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate
CID 57338478
anisole;butan-2-one
CID 67379528
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
N-[(4-methoxyphenyl)methyl]-4-oxopentanamide
CID 60636923
3-phenyl-4-propylisochromen-1-one
CID 177394778

Frequently Asked Questions

What is the IUPAC name of 4-[1-butylimino-3-(4-methoxyphenyl)isochromen-4-yl]butan-2-one?
The IUPAC name of 4-[1-butylimino-3-(4-methoxyphenyl)isochromen-4-yl]butan-2-one (CID 132555150) is 4-[1-butylimino-3-(4-methoxyphenyl)isochromen-4-yl]butan-2-one.
What is the SMILES notation for 4-[1-butylimino-3-(4-methoxyphenyl)isochromen-4-yl]butan-2-one?
The canonical SMILES for 4-[1-butylimino-3-(4-methoxyphenyl)isochromen-4-yl]butan-2-one is CCCC/N=c1\oc(-c2ccc(OC)cc2)c(CCC(C)=O)c2ccccc12.
What is the InChIKey of 4-[1-butylimino-3-(4-methoxyphenyl)isochromen-4-yl]butan-2-one?
The InChIKey is OSVPKJLQZZUFOX-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H27NO3/c1-4-5-16-25-24-22-9-7-6-8-20(22)21(15-10-17(2)26)23(28-24)18-11-13-19(27-3)14-12-18/h6-9,11-14H,4-5,10,15-16H2,1-3H3/b25-24-.
What are the key properties of 4-[1-butylimino-3-(4-methoxyphenyl)isochromen-4-yl]butan-2-one?
4-[1-butylimino-3-(4-methoxyphenyl)isochromen-4-yl]butan-2-one has a molecular weight of 377.48 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-butylimino-3-(4-methoxyphenyl)isochromen-4-yl]butan-2-one is sourced from PubChem (CID 132555150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).