3-(2-chloro-6-fluorophenyl)-2-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-4-one

C20H14ClFN2O4 — CID 9325615

IUPAC3-(2-chloro-6-fluorophenyl)-2-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-4-one
SMILESCc1nnc(COc2ccc3c(=O)c(-c4c(F)cccc4Cl)c(C)oc3c2)o1
InChIInChI=1S/C20H14ClFN2O4/c1-10-18(19-14(21)4-3-5-15(19)22)20(25)13-7-6-12(8-16(13)27-10)26-9-17-24-23-11(2)28-17/h3-8H,9H2,1-2H3
InChIKeyQNHCSMNEWNDLME-UHFFFAOYSA-N
MW400.79 g/mol
LogP4.83
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-2-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-4-one

3-(2-chloro-6-fluorophenyl)-2-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-4-one (PubChem CID 9325615) has the molecular formula C20H14ClFN2O4 and a molecular weight of 400.79 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-2-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-4-one.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-2-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-4-one
PubChem CID9325615
Molecular FormulaC20H14ClFN2O4
Molecular Weight400.79 g/mol
Exact Mass400.06
IUPAC Name3-(2-chloro-6-fluorophenyl)-2-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-4-one
SMILESCc1nnc(COc2ccc3c(=O)c(-c4c(F)cccc4Cl)c(C)oc3c2)o1
InChIInChI=1S/C20H14ClFN2O4/c1-10-18(19-14(21)4-3-5-15(19)22)20(25)13-7-6-12(8-16(13)27-10)26-9-17-24-23-11(2)28-17/h3-8H,9H2,1-2H3
InChIKeyQNHCSMNEWNDLME-UHFFFAOYSA-N
XLogP4.83
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-4-one?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-4-one (CID 9325615) is 3-(2-chloro-6-fluorophenyl)-2-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-4-one.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-2-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-4-one?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-2-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-4-one is Cc1nnc(COc2ccc3c(=O)c(-c4c(F)cccc4Cl)c(C)oc3c2)o1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-2-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-4-one?
The InChIKey is QNHCSMNEWNDLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O4/c1-10-18(19-14(21)4-3-5-15(19)22)20(25)13-7-6-12(8-16(13)27-10)26-9-17-24-23-11(2)28-17/h3-8H,9H2,1-2H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-2-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-4-one?
3-(2-chloro-6-fluorophenyl)-2-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-4-one has a molecular weight of 400.79 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-2-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-4-one is sourced from PubChem (CID 9325615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).