[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium

C23H28NO3+ — CID 8992269

IUPAC[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
SMILESCCc1ccc([C@H]([NH2+]Cc2cc(=O)oc3cc(OC)ccc23)C(C)C)cc1
InChIInChI=1S/C23H27NO3/c1-5-16-6-8-17(9-7-16)23(15(2)3)24-14-18-12-22(25)27-21-13-19(26-4)10-11-20(18)21/h6-13,15,23-24H,5,14H2,1-4H3/p+1/t23-/m1/s1
InChIKeyQFKQOCYHZJIBHD-HSZRJFAPSA-O
MW366.48 g/mol
LogP3.82
Rot. Bonds7

About [(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium

[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium (PubChem CID 8992269) has the molecular formula C23H28NO3+ and a molecular weight of 366.48 g/mol. Its IUPAC name is [(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
PubChem CID8992269
Molecular FormulaC23H28NO3+
Molecular Weight366.48 g/mol
Exact Mass366.21
IUPAC Name[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
SMILESCCc1ccc([C@H]([NH2+]Cc2cc(=O)oc3cc(OC)ccc23)C(C)C)cc1
InChIInChI=1S/C23H27NO3/c1-5-16-6-8-17(9-7-16)23(15(2)3)24-14-18-12-22(25)27-21-13-19(26-4)10-11-20(18)21/h6-13,15,23-24H,5,14H2,1-4H3/p+1/t23-/m1/s1
InChIKeyQFKQOCYHZJIBHD-HSZRJFAPSA-O
XLogP3.82
TPSA56.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium
CID 9134817
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium
CID 2714020
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9375677
[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 8992565
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9001426
[(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9306235
(7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium
CID 9256303
4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 31429535
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133852
(7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium
CID 9256874
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium?
The IUPAC name of [(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium (CID 8992269) is [(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium.
What is the SMILES notation for [(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium?
The canonical SMILES for [(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium is CCc1ccc([C@H]([NH2+]Cc2cc(=O)oc3cc(OC)ccc23)C(C)C)cc1.
What is the InChIKey of [(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium?
The InChIKey is QFKQOCYHZJIBHD-HSZRJFAPSA-O. The full InChI is InChI=1S/C23H27NO3/c1-5-16-6-8-17(9-7-16)23(15(2)3)24-14-18-12-22(25)27-21-13-19(26-4)10-11-20(18)21/h6-13,15,23-24H,5,14H2,1-4H3/p+1/t23-/m1/s1.
What are the key properties of [(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium?
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium has a molecular weight of 366.48 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium is sourced from PubChem (CID 8992269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).