methyl N-[5-tert-butyl-3-(2-fluorophenyl)-4-oxochromen-2-yl]carbamate

C21H20FNO4 — CID 66579109

IUPACmethyl N-[5-tert-butyl-3-(2-fluorophenyl)-4-oxochromen-2-yl]carbamate
SMILESCOC(=O)Nc1oc2cccc(C(C)(C)C)c2c(=O)c1-c1ccccc1F
InChIInChI=1S/C21H20FNO4/c1-21(2,3)13-9-7-11-15-17(13)18(24)16(12-8-5-6-10-14(12)22)19(27-15)23-20(25)26-4/h5-11H,1-4H3,(H,23,25)
InChIKeyHCPAEOMQMRNWPL-UHFFFAOYSA-N
MW369.39 g/mol
LogP5.07
Rot. Bonds2

About methyl N-[5-tert-butyl-3-(2-fluorophenyl)-4-oxochromen-2-yl]carbamate

methyl N-[5-tert-butyl-3-(2-fluorophenyl)-4-oxochromen-2-yl]carbamate (PubChem CID 66579109) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is methyl N-[5-tert-butyl-3-(2-fluorophenyl)-4-oxochromen-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-tert-butyl-3-(2-fluorophenyl)-4-oxochromen-2-yl]carbamate
PubChem CID66579109
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Namemethyl N-[5-tert-butyl-3-(2-fluorophenyl)-4-oxochromen-2-yl]carbamate
SMILESCOC(=O)Nc1oc2cccc(C(C)(C)C)c2c(=O)c1-c1ccccc1F
InChIInChI=1S/C21H20FNO4/c1-21(2,3)13-9-7-11-15-17(13)18(24)16(12-8-5-6-10-14(12)22)19(27-15)23-20(25)26-4/h5-11H,1-4H3,(H,23,25)
InChIKeyHCPAEOMQMRNWPL-UHFFFAOYSA-N
XLogP5.07
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.39
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-tert-butyl-3-(2-fluorophenyl)-4-oxochromen-2-yl]carbamate?
The IUPAC name of methyl N-[5-tert-butyl-3-(2-fluorophenyl)-4-oxochromen-2-yl]carbamate (CID 66579109) is methyl N-[5-tert-butyl-3-(2-fluorophenyl)-4-oxochromen-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-tert-butyl-3-(2-fluorophenyl)-4-oxochromen-2-yl]carbamate?
The canonical SMILES for methyl N-[5-tert-butyl-3-(2-fluorophenyl)-4-oxochromen-2-yl]carbamate is COC(=O)Nc1oc2cccc(C(C)(C)C)c2c(=O)c1-c1ccccc1F.
What is the InChIKey of methyl N-[5-tert-butyl-3-(2-fluorophenyl)-4-oxochromen-2-yl]carbamate?
The InChIKey is HCPAEOMQMRNWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-21(2,3)13-9-7-11-15-17(13)18(24)16(12-8-5-6-10-14(12)22)19(27-15)23-20(25)26-4/h5-11H,1-4H3,(H,23,25).
What are the key properties of methyl N-[5-tert-butyl-3-(2-fluorophenyl)-4-oxochromen-2-yl]carbamate?
methyl N-[5-tert-butyl-3-(2-fluorophenyl)-4-oxochromen-2-yl]carbamate has a molecular weight of 369.39 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-tert-butyl-3-(2-fluorophenyl)-4-oxochromen-2-yl]carbamate is sourced from PubChem (CID 66579109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).