(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium

C19H19FNO2+ — CID 9256570

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium
SMILESCc1ccc2c(C[NH2+]Cc3ccc(F)cc3)cc(=O)oc2c1C
InChIInChI=1S/C19H18FNO2/c1-12-3-8-17-15(9-18(22)23-19(17)13(12)2)11-21-10-14-4-6-16(20)7-5-14/h3-9,21H,10-11H2,1-2H3/p+1
InChIKeyJWKRGYJESMFBPQ-UHFFFAOYSA-O
MW312.36 g/mol
LogP2.81
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium

(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium (PubChem CID 9256570) has the molecular formula C19H19FNO2+ and a molecular weight of 312.36 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium
PubChem CID9256570
Molecular FormulaC19H19FNO2+
Molecular Weight312.36 g/mol
Exact Mass312.14
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium
SMILESCc1ccc2c(C[NH2+]Cc3ccc(F)cc3)cc(=O)oc2c1C
InChIInChI=1S/C19H18FNO2/c1-12-3-8-17-15(9-18(22)23-19(17)13(12)2)11-21-10-14-4-6-16(20)7-5-14/h3-9,21H,10-11H2,1-2H3/p+1
InChIKeyJWKRGYJESMFBPQ-UHFFFAOYSA-O
XLogP2.81
TPSA46.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133757
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate
CID 8552924
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256720
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium
CID 9436669
4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 943563
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769250
(1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9256336
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
CID 9436997
[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9263032
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one
CID 7492362

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium (CID 9256570) is (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium is Cc1ccc2c(C[NH2+]Cc3ccc(F)cc3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium?
The InChIKey is JWKRGYJESMFBPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18FNO2/c1-12-3-8-17-15(9-18(22)23-19(17)13(12)2)11-21-10-14-4-6-16(20)7-5-14/h3-9,21H,10-11H2,1-2H3/p+1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium?
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium has a molecular weight of 312.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium is sourced from PubChem (CID 9256570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).