6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one

C22H25NO3 — CID 8750080

IUPAC6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one
SMILESCCc1cc2c(CNC[C@H](CC)c3ccccc3)cc(=O)oc2cc1O
InChIInChI=1S/C22H25NO3/c1-3-15-10-19-18(11-22(25)26-21(19)12-20(15)24)14-23-13-16(4-2)17-8-6-5-7-9-17/h5-12,16,23-24H,3-4,13-14H2,1-2H3/t16-/m0/s1
InChIKeyCQPXSCKXUBMQJY-INIZCTEOSA-N
MW351.45 g/mol
LogP4.34
Rot. Bonds7

About 6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one

6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one (PubChem CID 8750080) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one
PubChem CID8750080
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one
SMILESCCc1cc2c(CNC[C@H](CC)c3ccccc3)cc(=O)oc2cc1O
InChIInChI=1S/C22H25NO3/c1-3-15-10-19-18(11-22(25)26-21(19)12-20(15)24)14-23-13-16(4-2)17-8-6-5-7-9-17/h5-12,16,23-24H,3-4,13-14H2,1-2H3/t16-/m0/s1
InChIKeyCQPXSCKXUBMQJY-INIZCTEOSA-N
XLogP4.34
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one
CID 9264226
6-ethyl-7-hydroxy-4-[[[(2R)-3-methylbutan-2-yl]amino]methyl]chromen-2-one
CID 8744144
6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264108
7-ethyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264105
6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one
CID 55520069
N-benzyl-2-phenylbutan-1-amine
CID 60658494
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate
CID 8791315
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium
CID 8516750
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate
CID 7806600
2-[4-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]acetonitrile
CID 60598218
4-[[benzyl(oxetan-3-yl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 154876801
6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one
CID 9256632

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one?
The IUPAC name of 6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one (CID 8750080) is 6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one?
The canonical SMILES for 6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one is CCc1cc2c(CNC[C@H](CC)c3ccccc3)cc(=O)oc2cc1O.
What is the InChIKey of 6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one?
The InChIKey is CQPXSCKXUBMQJY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25NO3/c1-3-15-10-19-18(11-22(25)26-21(19)12-20(15)24)14-23-13-16(4-2)17-8-6-5-7-9-17/h5-12,16,23-24H,3-4,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one?
6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one has a molecular weight of 351.45 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one is sourced from PubChem (CID 8750080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).