3-[(1S,2R)-2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one

C28H35NO4 — CID 92857666

IUPAC3-[(1S,2R)-2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
SMILESCC(=O)[C@@H](CN(CC(C)C)CC(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C28H35NO4/c1-18(2)15-29(16-19(3)4)17-23(20(5)30)25(21-11-7-6-8-12-21)26-27(31)22-13-9-10-14-24(22)33-28(26)32/h6-14,18-19,23,25,31H,15-17H2,1-5H3/t23-,25-/m1/s1
InChIKeyWLJJKQXSWXBIGG-ILBGXUMGSA-N
MW449.59 g/mol
LogP5.45
Rot. Bonds10

About 3-[(1S,2R)-2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one

3-[(1S,2R)-2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one (PubChem CID 92857666) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is 3-[(1S,2R)-2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(1S,2R)-2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
PubChem CID92857666
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name3-[(1S,2R)-2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
SMILESCC(=O)[C@@H](CN(CC(C)C)CC(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C28H35NO4/c1-18(2)15-29(16-19(3)4)17-23(20(5)30)25(21-11-7-6-8-12-21)26-27(31)22-13-9-10-14-24(22)33-28(26)32/h6-14,18-19,23,25,31H,15-17H2,1-5H3/t23-,25-/m1/s1
InChIKeyWLJJKQXSWXBIGG-ILBGXUMGSA-N
XLogP5.45
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
CID 92643552
3-[(1R,2S)-2-[(dibutylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
CID 92857653
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
3-[2-[[butyl(methyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one;hydrochloride
CID 54695464
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
2-[(Z)-[(3R,4S)-3-[(dimethylamino)methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine
CID 92857678
methyl N-[(Z)-[(3R,4S)-3-[[butyl(ethyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]carbamate
CID 92838164
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate
CID 54735870

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(1S,2R)-2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one (CID 92857666) is 3-[(1S,2R)-2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(1S,2R)-2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(1S,2R)-2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one is CC(=O)[C@@H](CN(CC(C)C)CC(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[(1S,2R)-2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one?
The InChIKey is WLJJKQXSWXBIGG-ILBGXUMGSA-N. The full InChI is InChI=1S/C28H35NO4/c1-18(2)15-29(16-19(3)4)17-23(20(5)30)25(21-11-7-6-8-12-21)26-27(31)22-13-9-10-14-24(22)33-28(26)32/h6-14,18-19,23,25,31H,15-17H2,1-5H3/t23-,25-/m1/s1.
What are the key properties of 3-[(1S,2R)-2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one?
3-[(1S,2R)-2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one has a molecular weight of 449.59 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 92857666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).