4-acetyl-8-chloro-3-(1-phenylpropylamino)isochromen-1-one

C20H18ClNO3 — CID 91540620

IUPAC4-acetyl-8-chloro-3-(1-phenylpropylamino)isochromen-1-one
SMILESCCC(Nc1oc(=O)c2c(Cl)cccc2c1C(C)=O)c1ccccc1
InChIInChI=1S/C20H18ClNO3/c1-3-16(13-8-5-4-6-9-13)22-19-17(12(2)23)14-10-7-11-15(21)18(14)20(24)25-19/h4-11,16,22H,3H2,1-2H3
InChIKeyRPYCWRMNIRRYAJ-UHFFFAOYSA-N
MW355.82 g/mol
LogP5.21
Rot. Bonds5

About 4-acetyl-8-chloro-3-(1-phenylpropylamino)isochromen-1-one

4-acetyl-8-chloro-3-(1-phenylpropylamino)isochromen-1-one (PubChem CID 91540620) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 4-acetyl-8-chloro-3-(1-phenylpropylamino)isochromen-1-one.

Molecular Properties

Compound Name4-acetyl-8-chloro-3-(1-phenylpropylamino)isochromen-1-one
PubChem CID91540620
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name4-acetyl-8-chloro-3-(1-phenylpropylamino)isochromen-1-one
SMILESCCC(Nc1oc(=O)c2c(Cl)cccc2c1C(C)=O)c1ccccc1
InChIInChI=1S/C20H18ClNO3/c1-3-16(13-8-5-4-6-9-13)22-19-17(12(2)23)14-10-7-11-15(21)18(14)20(24)25-19/h4-11,16,22H,3H2,1-2H3
InChIKeyRPYCWRMNIRRYAJ-UHFFFAOYSA-N
XLogP5.21
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.82
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-8-chloro-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 59253091
2-chloro-N-(1-phenylpropyl)aniline
CID 43105652
1-[4-(1-phenylpropylamino)phenyl]ethanone
CID 114468209
3,4-dichloro-N-(1-phenylpropyl)-1-benzothiophene-2-carboxamide
CID 2931377
2-(2-chlorophenyl)-N-(1-phenylpropyl)acetamide
CID 17328141
5-(1-phenylpropylamino)-2,3-dihydrophthalazine-1,4-dione
CID 43824682
8-chloro-3-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 67132704
4-chloro-N-(1-phenylpropyl)phthalazin-1-amine
CID 62305245
2-(2,3-dichloroanilino)-N-(1-phenylpropyl)acetamide
CID 54815882
3-amino-2-(1-phenylpropylamino)benzoic acid
CID 115934821
5-chloro-2-(1-phenylpropylamino)pyridine-4-carboxylic acid
CID 114919545
5-chloro-6-(1-phenylpropylamino)pyridine-3-carboxylic acid
CID 62305236

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-8-chloro-3-(1-phenylpropylamino)isochromen-1-one?
The IUPAC name of 4-acetyl-8-chloro-3-(1-phenylpropylamino)isochromen-1-one (CID 91540620) is 4-acetyl-8-chloro-3-(1-phenylpropylamino)isochromen-1-one.
What is the SMILES notation for 4-acetyl-8-chloro-3-(1-phenylpropylamino)isochromen-1-one?
The canonical SMILES for 4-acetyl-8-chloro-3-(1-phenylpropylamino)isochromen-1-one is CCC(Nc1oc(=O)c2c(Cl)cccc2c1C(C)=O)c1ccccc1.
What is the InChIKey of 4-acetyl-8-chloro-3-(1-phenylpropylamino)isochromen-1-one?
The InChIKey is RPYCWRMNIRRYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-3-16(13-8-5-4-6-9-13)22-19-17(12(2)23)14-10-7-11-15(21)18(14)20(24)25-19/h4-11,16,22H,3H2,1-2H3.
What are the key properties of 4-acetyl-8-chloro-3-(1-phenylpropylamino)isochromen-1-one?
4-acetyl-8-chloro-3-(1-phenylpropylamino)isochromen-1-one has a molecular weight of 355.82 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-8-chloro-3-(1-phenylpropylamino)isochromen-1-one is sourced from PubChem (CID 91540620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).