2-[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluorobenzonitrile

C28H22FN3O3 — CID 171611065

IUPAC2-[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluorobenzonitrile
SMILESCc1cc([C@@H](C)Oc2cccc(F)c2C#N)c2oc(-c3ccc4nn(C)cc4c3)c(C)c(=O)c2c1
InChIInChI=1S/C28H22FN3O3/c1-15-10-20(17(3)34-25-7-5-6-23(29)22(25)13-30)28-21(11-15)26(33)16(2)27(35-28)18-8-9-24-19(12-18)14-32(4)31-24/h5-12,14,17H,1-4H3/t17-/m1/s1
InChIKeyIPDXKPPEJLYEGC-QGZVFWFLSA-N
MW467.50 g/mol
LogP6.11
Rot. Bonds4

About 2-[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluorobenzonitrile

2-[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluorobenzonitrile (PubChem CID 171611065) has the molecular formula C28H22FN3O3 and a molecular weight of 467.50 g/mol. Its IUPAC name is 2-[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluorobenzonitrile
PubChem CID171611065
Molecular FormulaC28H22FN3O3
Molecular Weight467.50 g/mol
Exact Mass467.16
IUPAC Name2-[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluorobenzonitrile
SMILESCc1cc([C@@H](C)Oc2cccc(F)c2C#N)c2oc(-c3ccc4nn(C)cc4c3)c(C)c(=O)c2c1
InChIInChI=1S/C28H22FN3O3/c1-15-10-20(17(3)34-25-7-5-6-23(29)22(25)13-30)28-21(11-15)26(33)16(2)27(35-28)18-8-9-24-19(12-18)14-32(4)31-24/h5-12,14,17H,1-4H3/t17-/m1/s1
InChIKeyIPDXKPPEJLYEGC-QGZVFWFLSA-N
XLogP6.11
TPSA81.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluorobenzonitrile?
The IUPAC name of 2-[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluorobenzonitrile (CID 171611065) is 2-[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluorobenzonitrile is Cc1cc([C@@H](C)Oc2cccc(F)c2C#N)c2oc(-c3ccc4nn(C)cc4c3)c(C)c(=O)c2c1.
What is the InChIKey of 2-[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluorobenzonitrile?
The InChIKey is IPDXKPPEJLYEGC-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H22FN3O3/c1-15-10-20(17(3)34-25-7-5-6-23(29)22(25)13-30)28-21(11-15)26(33)16(2)27(35-28)18-8-9-24-19(12-18)14-32(4)31-24/h5-12,14,17H,1-4H3/t17-/m1/s1.
What are the key properties of 2-[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluorobenzonitrile?
2-[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluorobenzonitrile has a molecular weight of 467.50 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluorobenzonitrile is sourced from PubChem (CID 171611065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).