2-[4-(2-cyano-3-fluorophenyl)-3-(4-naphthalen-1-yloxybenzoyl)phenyl]-6-fluorobenzonitrile

C37H20F2N2O2 — CID 58769579

IUPAC2-[4-(2-cyano-3-fluorophenyl)-3-(4-naphthalen-1-yloxybenzoyl)phenyl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1-c1ccc(-c2cccc(F)c2C#N)c(C(=O)c2ccc(Oc3cccc4ccccc34)cc2)c1
InChIInChI=1S/C37H20F2N2O2/c38-34-11-4-9-27(32(34)21-40)25-16-19-30(29-10-5-12-35(39)33(29)22-41)31(20-25)37(42)24-14-17-26(18-15-24)43-36-13-3-7-23-6-1-2-8-28(23)36/h1-20H
InChIKeyLBKWDEFEEGJIDK-UHFFFAOYSA-N
MW562.58 g/mol
LogP9.22
Rot. Bonds6

About 2-[4-(2-cyano-3-fluorophenyl)-3-(4-naphthalen-1-yloxybenzoyl)phenyl]-6-fluorobenzonitrile

2-[4-(2-cyano-3-fluorophenyl)-3-(4-naphthalen-1-yloxybenzoyl)phenyl]-6-fluorobenzonitrile (PubChem CID 58769579) has the molecular formula C37H20F2N2O2 and a molecular weight of 562.58 g/mol. Its IUPAC name is 2-[4-(2-cyano-3-fluorophenyl)-3-(4-naphthalen-1-yloxybenzoyl)phenyl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-(2-cyano-3-fluorophenyl)-3-(4-naphthalen-1-yloxybenzoyl)phenyl]-6-fluorobenzonitrile
PubChem CID58769579
Molecular FormulaC37H20F2N2O2
Molecular Weight562.58 g/mol
Exact Mass562.15
IUPAC Name2-[4-(2-cyano-3-fluorophenyl)-3-(4-naphthalen-1-yloxybenzoyl)phenyl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1-c1ccc(-c2cccc(F)c2C#N)c(C(=O)c2ccc(Oc3cccc4ccccc34)cc2)c1
InChIInChI=1S/C37H20F2N2O2/c38-34-11-4-9-27(32(34)21-40)25-16-19-30(29-10-5-12-35(39)33(29)22-41)31(20-25)37(42)24-14-17-26(18-15-24)43-36-13-3-7-23-6-1-2-8-28(23)36/h1-20H
InChIKeyLBKWDEFEEGJIDK-UHFFFAOYSA-N
XLogP9.22
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyano-3-fluorophenyl)-3-(4-naphthalen-1-yloxybenzoyl)phenyl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-(2-cyano-3-fluorophenyl)-3-(4-naphthalen-1-yloxybenzoyl)phenyl]-6-fluorobenzonitrile (CID 58769579) is 2-[4-(2-cyano-3-fluorophenyl)-3-(4-naphthalen-1-yloxybenzoyl)phenyl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-(2-cyano-3-fluorophenyl)-3-(4-naphthalen-1-yloxybenzoyl)phenyl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-(2-cyano-3-fluorophenyl)-3-(4-naphthalen-1-yloxybenzoyl)phenyl]-6-fluorobenzonitrile is N#Cc1c(F)cccc1-c1ccc(-c2cccc(F)c2C#N)c(C(=O)c2ccc(Oc3cccc4ccccc34)cc2)c1.
What is the InChIKey of 2-[4-(2-cyano-3-fluorophenyl)-3-(4-naphthalen-1-yloxybenzoyl)phenyl]-6-fluorobenzonitrile?
The InChIKey is LBKWDEFEEGJIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20F2N2O2/c38-34-11-4-9-27(32(34)21-40)25-16-19-30(29-10-5-12-35(39)33(29)22-41)31(20-25)37(42)24-14-17-26(18-15-24)43-36-13-3-7-23-6-1-2-8-28(23)36/h1-20H.
What are the key properties of 2-[4-(2-cyano-3-fluorophenyl)-3-(4-naphthalen-1-yloxybenzoyl)phenyl]-6-fluorobenzonitrile?
2-[4-(2-cyano-3-fluorophenyl)-3-(4-naphthalen-1-yloxybenzoyl)phenyl]-6-fluorobenzonitrile has a molecular weight of 562.58 g/mol, XLogP of 9.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyano-3-fluorophenyl)-3-(4-naphthalen-1-yloxybenzoyl)phenyl]-6-fluorobenzonitrile is sourced from PubChem (CID 58769579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).