3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one

C19H17NO4 — CID 54695527

IUPAC3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
SMILESCC(=O)CC(c1ccc(N)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C19H17NO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10,20H2,1H3
InChIKeyJPJSKGVANBMKSC-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.19
Rot. Bonds4

About 3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one

3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one (PubChem CID 54695527) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
PubChem CID54695527
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
SMILESCC(=O)CC(c1ccc(N)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C19H17NO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10,20H2,1H3
InChIKeyJPJSKGVANBMKSC-UHFFFAOYSA-N
XLogP3.19
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87887550
1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87484130
2-(dimethylamino)ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54678488
3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
CID 54687528
3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54689800
4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one
CID 102418785
sodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54718456
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345
7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54690017

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one (CID 54695527) is 3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one is CC(=O)CC(c1ccc(N)cc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one?
The InChIKey is JPJSKGVANBMKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10,20H2,1H3.
What are the key properties of 3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one?
3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one has a molecular weight of 323.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54695527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).