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

C19H20NO3+ — CID 2714020

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium
SMILESCOc1ccc2c(C[NH2+][C@H](C)c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C19H19NO3/c1-13(14-6-4-3-5-7-14)20-12-15-10-19(21)23-18-11-16(22-2)8-9-17(15)18/h3-11,13,20H,12H2,1-2H3/p+1/t13-/m1/s1
InChIKeyZMZBBLNORXCKHE-CYBMUJFWSA-O
MW310.37 g/mol
LogP2.63
Rot. Bonds5

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

(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium (PubChem CID 2714020) has the molecular formula C19H20NO3+ and a molecular weight of 310.37 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium
PubChem CID2714020
Molecular FormulaC19H20NO3+
Molecular Weight310.37 g/mol
Exact Mass310.14
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium
SMILESCOc1ccc2c(C[NH2+][C@H](C)c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C19H19NO3/c1-13(14-6-4-3-5-7-14)20-12-15-10-19(21)23-18-11-16(22-2)8-9-17(15)18/h3-11,13,20H,12H2,1-2H3/p+1/t13-/m1/s1
InChIKeyZMZBBLNORXCKHE-CYBMUJFWSA-O
XLogP2.63
TPSA56.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.63
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

[(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9375677
[(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9306235
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9001426
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
2-(7-methoxy-2-oxochromen-4-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 41180448
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium
CID 9134817
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 8992269
4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one
CID 139845956
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
[(1R)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9262996
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262912

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium (CID 2714020) is (7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium is COc1ccc2c(C[NH2+][C@H](C)c3ccccc3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium?
The InChIKey is ZMZBBLNORXCKHE-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H19NO3/c1-13(14-6-4-3-5-7-14)20-12-15-10-19(21)23-18-11-16(22-2)8-9-17(15)18/h3-11,13,20H,12H2,1-2H3/p+1/t13-/m1/s1.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium?
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium has a molecular weight of 310.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium is sourced from PubChem (CID 2714020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).