3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one

C22H23NO4 — CID 92643552

IUPAC3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
SMILESCC(=O)[C@@H](CN(C)C)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C22H23NO4/c1-14(24)17(13-23(2)3)19(15-9-5-4-6-10-15)20-21(25)16-11-7-8-12-18(16)27-22(20)26/h4-12,17,19,25H,13H2,1-3H3/t17-,19+/m1/s1
InChIKeyGVFUVBPCZVZVCX-MJGOQNOKSA-N
MW365.43 g/mol
LogP3.40
Rot. Bonds6

About 3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one

3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one (PubChem CID 92643552) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
PubChem CID92643552
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
SMILESCC(=O)[C@@H](CN(C)C)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C22H23NO4/c1-14(24)17(13-23(2)3)19(15-9-5-4-6-10-15)20-21(25)16-11-7-8-12-18(16)27-22(20)26/h4-12,17,19,25H,13H2,1-3H3/t17-,19+/m1/s1
InChIKeyGVFUVBPCZVZVCX-MJGOQNOKSA-N
XLogP3.40
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1S,2R)-2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
CID 92857666
3-[(3E)-2-[(dimethylamino)methyl]-3-hydroxyimino-1-phenylbutyl]-4-hydroxychromen-2-one;hydrochloride
CID 54712276
3-[(1S,2R,3E)-2-[(dimethylamino)methyl]-3-(dimethylhydrazinylidene)-1-phenylbutyl]-4-hydroxychromen-2-one
CID 98558533
3-[(1R,2S)-2-[(dibutylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
CID 92857653
3-[2-[[butyl(methyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one;hydrochloride
CID 54695464
2-[(Z)-[(3R,4S)-3-[(dimethylamino)methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine
CID 92857678
2-[[3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine
CID 54720460
N-[(Z)-[(3S,4R)-3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]-2-phenylacetamide
CID 124635301
N-[(Z)-[(3S,4S)-3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]-2-phenylacetamide
CID 124635299
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
2-(dimethylamino)ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54678488
dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate
CID 54735870

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one (CID 92643552) is 3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one is CC(=O)[C@@H](CN(C)C)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one?
The InChIKey is GVFUVBPCZVZVCX-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H23NO4/c1-14(24)17(13-23(2)3)19(15-9-5-4-6-10-15)20-21(25)16-11-7-8-12-18(16)27-22(20)26/h4-12,17,19,25H,13H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of 3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one?
3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one has a molecular weight of 365.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 92643552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).