[4-(difluoromethoxy)phenyl]methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium

C21H22F2NO3+ — CID 8016862

IUPAC[4-(difluoromethoxy)phenyl]methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCc1ccc2c(C[NH+](C)Cc3ccc(OC(F)F)cc3)cc(=O)oc2c1C
InChIInChI=1S/C21H21F2NO3/c1-13-4-9-18-16(10-19(25)27-20(18)14(13)2)12-24(3)11-15-5-7-17(8-6-15)26-21(22)23/h4-10,21H,11-12H2,1-3H3/p+1
InChIKeyNVYGKUCPKRLAKE-UHFFFAOYSA-O
MW374.41 g/mol
LogP3.23
Rot. Bonds6

About [4-(difluoromethoxy)phenyl]methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium

[4-(difluoromethoxy)phenyl]methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium (PubChem CID 8016862) has the molecular formula C21H22F2NO3+ and a molecular weight of 374.41 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl]methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl]methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium
PubChem CID8016862
Molecular FormulaC21H22F2NO3+
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name[4-(difluoromethoxy)phenyl]methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCc1ccc2c(C[NH+](C)Cc3ccc(OC(F)F)cc3)cc(=O)oc2c1C
InChIInChI=1S/C21H21F2NO3/c1-13-4-9-18-16(10-19(25)27-20(18)14(13)2)12-24(3)11-15-5-7-17(8-6-15)26-21(22)23/h4-10,21H,11-12H2,1-3H3/p+1
InChIKeyNVYGKUCPKRLAKE-UHFFFAOYSA-O
XLogP3.23
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(difluoromethoxy)phenyl]methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl]methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium?
The IUPAC name of [4-(difluoromethoxy)phenyl]methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium (CID 8016862) is [4-(difluoromethoxy)phenyl]methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium.
What is the SMILES notation for [4-(difluoromethoxy)phenyl]methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium?
The canonical SMILES for [4-(difluoromethoxy)phenyl]methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium is Cc1ccc2c(C[NH+](C)Cc3ccc(OC(F)F)cc3)cc(=O)oc2c1C.
What is the InChIKey of [4-(difluoromethoxy)phenyl]methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium?
The InChIKey is NVYGKUCPKRLAKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21F2NO3/c1-13-4-9-18-16(10-19(25)27-20(18)14(13)2)12-24(3)11-15-5-7-17(8-6-15)26-21(22)23/h4-10,21H,11-12H2,1-3H3/p+1.
What are the key properties of [4-(difluoromethoxy)phenyl]methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium?
[4-(difluoromethoxy)phenyl]methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium has a molecular weight of 374.41 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl]methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium is sourced from PubChem (CID 8016862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).