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

C20H18FNO4 — CID 2730801

IUPAC[3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2ccc(F)cc2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIInChI=1S/C20H18FNO4/c1-12-16-9-8-15(25-20(24)22(2)3)11-18(16)26-19(23)17(12)10-13-4-6-14(21)7-5-13/h4-9,11H,10H2,1-3H3
InChIKeyZJZMAUBKRKIVPH-UHFFFAOYSA-N
MW355.37 g/mol
LogP3.89
Rot. Bonds3

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

[3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 2730801) has the molecular formula C20H18FNO4 and a molecular weight of 355.37 g/mol. Its IUPAC name is [3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID2730801
Molecular FormulaC20H18FNO4
Molecular Weight355.37 g/mol
Exact Mass355.12
IUPAC Name[3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2ccc(F)cc2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIInChI=1S/C20H18FNO4/c1-12-16-9-8-15(25-20(24)22(2)3)11-18(16)26-19(23)17(12)10-13-4-6-14(21)7-5-13/h4-9,11H,10H2,1-3H3
InChIKeyZJZMAUBKRKIVPH-UHFFFAOYSA-N
XLogP3.89
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 2730801) is [3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is Cc1c(Cc2ccc(F)cc2)c(=O)oc2cc(OC(=O)N(C)C)ccc12.
What is the InChIKey of [3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is ZJZMAUBKRKIVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4/c1-12-16-9-8-15(25-20(24)22(2)3)11-18(16)26-19(23)17(12)10-13-4-6-14(21)7-5-13/h4-9,11H,10H2,1-3H3.
What are the key properties of [3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 355.37 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 2730801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).