4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one

C23H27NO3 — CID 8992564

IUPAC4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCCc1ccc([C@H](NCc2cc(=O)oc3c(C)c(O)ccc23)C(C)C)cc1
InChIInChI=1S/C23H27NO3/c1-5-16-6-8-17(9-7-16)22(14(2)3)24-13-18-12-21(26)27-23-15(4)20(25)11-10-19(18)23/h6-12,14,22,24-25H,5,13H2,1-4H3/t22-/m1/s1
InChIKeyKOWAPCUKTBDURA-JOCHJYFZSA-N
MW365.47 g/mol
LogP4.86
Rot. Bonds6

About 4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one

4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one (PubChem CID 8992564) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
PubChem CID8992564
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCCc1ccc([C@H](NCc2cc(=O)oc3c(C)c(O)ccc23)C(C)C)cc1
InChIInChI=1S/C23H27NO3/c1-5-16-6-8-17(9-7-16)22(14(2)3)24-13-18-12-21(26)27-23-15(4)20(25)11-10-19(18)23/h6-12,14,22,24-25H,5,13H2,1-4H3/t22-/m1/s1
InChIKeyKOWAPCUKTBDURA-JOCHJYFZSA-N
XLogP4.86
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.86
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

4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 26674418
4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxychromen-2-one
CID 8992297
[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 8992565
2-[[[1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]phenol
CID 43103836
4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one
CID 9345429
methyl 5-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]methyl]-2-methoxybenzoate
CID 9265854
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 8870748
4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 9258181
4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one
CID 9264789
N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide
CID 31268490
7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one
CID 76852877

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one?
The IUPAC name of 4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one (CID 8992564) is 4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one is CCc1ccc([C@H](NCc2cc(=O)oc3c(C)c(O)ccc23)C(C)C)cc1.
What is the InChIKey of 4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one?
The InChIKey is KOWAPCUKTBDURA-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H27NO3/c1-5-16-6-8-17(9-7-16)22(14(2)3)24-13-18-12-21(26)27-23-15(4)20(25)11-10-19(18)23/h6-12,14,22,24-25H,5,13H2,1-4H3/t22-/m1/s1.
What are the key properties of 4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one?
4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one has a molecular weight of 365.47 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 8992564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).