3-cyano-2-[4-(2-ethoxyphenyl)phenyl]quinoline-4-carboxylic acid

C25H18N2O3 — CID 70327608

IUPAC3-cyano-2-[4-(2-ethoxyphenyl)phenyl]quinoline-4-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccccc3c(C(=O)O)c2C#N)cc1
InChIInChI=1S/C25H18N2O3/c1-2-30-22-10-6-4-7-18(22)16-11-13-17(14-12-16)24-20(15-26)23(25(28)29)19-8-3-5-9-21(19)27-24/h3-14H,2H2,1H3,(H,28,29)
InChIKeyXYXKGHORTYQOBP-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.54
Rot. Bonds5

About 3-cyano-2-[4-(2-ethoxyphenyl)phenyl]quinoline-4-carboxylic acid

3-cyano-2-[4-(2-ethoxyphenyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 70327608) has the molecular formula C25H18N2O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-cyano-2-[4-(2-ethoxyphenyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-cyano-2-[4-(2-ethoxyphenyl)phenyl]quinoline-4-carboxylic acid
PubChem CID70327608
Molecular FormulaC25H18N2O3
Molecular Weight394.43 g/mol
Exact Mass394.13
IUPAC Name3-cyano-2-[4-(2-ethoxyphenyl)phenyl]quinoline-4-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccccc3c(C(=O)O)c2C#N)cc1
InChIInChI=1S/C25H18N2O3/c1-2-30-22-10-6-4-7-18(22)16-11-13-17(14-12-16)24-20(15-26)23(25(28)29)19-8-3-5-9-21(19)27-24/h3-14H,2H2,1H3,(H,28,29)
InChIKeyXYXKGHORTYQOBP-UHFFFAOYSA-N
XLogP5.54
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-[4-(2-ethoxyphenyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 3-cyano-2-[4-(2-ethoxyphenyl)phenyl]quinoline-4-carboxylic acid (CID 70327608) is 3-cyano-2-[4-(2-ethoxyphenyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 3-cyano-2-[4-(2-ethoxyphenyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 3-cyano-2-[4-(2-ethoxyphenyl)phenyl]quinoline-4-carboxylic acid is CCOc1ccccc1-c1ccc(-c2nc3ccccc3c(C(=O)O)c2C#N)cc1.
What is the InChIKey of 3-cyano-2-[4-(2-ethoxyphenyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is XYXKGHORTYQOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O3/c1-2-30-22-10-6-4-7-18(22)16-11-13-17(14-12-16)24-20(15-26)23(25(28)29)19-8-3-5-9-21(19)27-24/h3-14H,2H2,1H3,(H,28,29).
What are the key properties of 3-cyano-2-[4-(2-ethoxyphenyl)phenyl]quinoline-4-carboxylic acid?
3-cyano-2-[4-(2-ethoxyphenyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-[4-(2-ethoxyphenyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 70327608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).