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

C19H19ClNO3+ — CID 9306235

IUPAC[(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
SMILESCOc1ccc2c(C[NH2+][C@H](C)c3ccccc3Cl)cc(=O)oc2c1
InChIInChI=1S/C19H18ClNO3/c1-12(15-5-3-4-6-17(15)20)21-11-13-9-19(22)24-18-10-14(23-2)7-8-16(13)18/h3-10,12,21H,11H2,1-2H3/p+1/t12-/m1/s1
InChIKeyTVVGCWSYPIUKSV-GFCCVEGCSA-O
MW344.82 g/mol
LogP3.28
Rot. Bonds5

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

[(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium (PubChem CID 9306235) has the molecular formula C19H19ClNO3+ and a molecular weight of 344.82 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
PubChem CID9306235
Molecular FormulaC19H19ClNO3+
Molecular Weight344.82 g/mol
Exact Mass344.10
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
SMILESCOc1ccc2c(C[NH2+][C@H](C)c3ccccc3Cl)cc(=O)oc2c1
InChIInChI=1S/C19H18ClNO3/c1-12(15-5-3-4-6-17(15)20)21-11-13-9-19(22)24-18-10-14(23-2)7-8-16(13)18/h3-10,12,21H,11H2,1-2H3/p+1/t12-/m1/s1
InChIKeyTVVGCWSYPIUKSV-GFCCVEGCSA-O
XLogP3.28
TPSA56.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 53.28
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)-1-phenylethyl]azanium
CID 2714020
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9375677
(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
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium
CID 9134817
[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262912
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 8992269
7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one
CID 55628357
2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9436663
4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one
CID 139845956
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium
CID 8016852
4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 7818890

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium (CID 9306235) is [(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium is COc1ccc2c(C[NH2+][C@H](C)c3ccccc3Cl)cc(=O)oc2c1.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium?
The InChIKey is TVVGCWSYPIUKSV-GFCCVEGCSA-O. The full InChI is InChI=1S/C19H18ClNO3/c1-12(15-5-3-4-6-17(15)20)21-11-13-9-19(22)24-18-10-14(23-2)7-8-16(13)18/h3-10,12,21H,11H2,1-2H3/p+1/t12-/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium?
[(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium has a molecular weight of 344.82 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium is sourced from PubChem (CID 9306235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).