[4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate

C20H17FN2O5 — CID 88950498

IUPAC[4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc2c(CF)c(Cc3cccc(N=O)c3)c(=O)oc2c1
InChIInChI=1S/C20H17FN2O5/c1-23(2)20(25)27-14-6-7-15-17(11-21)16(19(24)28-18(15)10-14)9-12-4-3-5-13(8-12)22-26/h3-8,10H,9,11H2,1-2H3
InChIKeyOTZGADAWIPOXRD-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.31
Rot. Bonds5

About [4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate

[4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 88950498) has the molecular formula C20H17FN2O5 and a molecular weight of 384.36 g/mol. Its IUPAC name is [4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID88950498
Molecular FormulaC20H17FN2O5
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC Name[4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc2c(CF)c(Cc3cccc(N=O)c3)c(=O)oc2c1
InChIInChI=1S/C20H17FN2O5/c1-23(2)20(25)27-14-6-7-15-17(11-21)16(19(24)28-18(15)10-14)9-12-4-3-5-13(8-12)22-26/h3-8,10H,9,11H2,1-2H3
InChIKeyOTZGADAWIPOXRD-UHFFFAOYSA-N
XLogP4.31
TPSA89.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 88950498) is [4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc2c(CF)c(Cc3cccc(N=O)c3)c(=O)oc2c1.
What is the InChIKey of [4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is OTZGADAWIPOXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O5/c1-23(2)20(25)27-14-6-7-15-17(11-21)16(19(24)28-18(15)10-14)9-12-4-3-5-13(8-12)22-26/h3-8,10H,9,11H2,1-2H3.
What are the key properties of [4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 384.36 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 88950498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).