2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-3-phenylpropanoic acid

C33H26FN3O3 — CID 11613446

IUPAC2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-3-phenylpropanoic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NC(Cc3ccccc3)C(=O)O)c2C#N)cc1
InChIInChI=1S/C33H26FN3O3/c1-2-40-30-11-7-6-10-25(30)22-12-14-23(15-13-22)31-27(20-35)32(26-19-24(34)16-17-28(26)36-31)37-29(33(38)39)18-21-8-4-3-5-9-21/h3-17,19,29H,2,18H2,1H3,(H,36,37)(H,38,39)
InChIKeyIJOJGBPBGILVQZ-UHFFFAOYSA-N
MW531.59 g/mol
LogP7.09
Rot. Bonds9

About 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-3-phenylpropanoic acid

2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 11613446) has the molecular formula C33H26FN3O3 and a molecular weight of 531.59 g/mol. Its IUPAC name is 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-3-phenylpropanoic acid
PubChem CID11613446
Molecular FormulaC33H26FN3O3
Molecular Weight531.59 g/mol
Exact Mass531.20
IUPAC Name2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-3-phenylpropanoic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NC(Cc3ccccc3)C(=O)O)c2C#N)cc1
InChIInChI=1S/C33H26FN3O3/c1-2-40-30-11-7-6-10-25(30)22-12-14-23(15-13-22)31-27(20-35)32(26-19-24(34)16-17-28(26)36-31)37-29(33(38)39)18-21-8-4-3-5-9-21/h3-17,19,29H,2,18H2,1H3,(H,36,37)(H,38,39)
InChIKeyIJOJGBPBGILVQZ-UHFFFAOYSA-N
XLogP7.09
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.59
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-3-phenylpropanoic acid (CID 11613446) is 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-3-phenylpropanoic acid is CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NC(Cc3ccccc3)C(=O)O)c2C#N)cc1.
What is the InChIKey of 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-3-phenylpropanoic acid?
The InChIKey is IJOJGBPBGILVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN3O3/c1-2-40-30-11-7-6-10-25(30)22-12-14-23(15-13-22)31-27(20-35)32(26-19-24(34)16-17-28(26)36-31)37-29(33(38)39)18-21-8-4-3-5-9-21/h3-17,19,29H,2,18H2,1H3,(H,36,37)(H,38,39).
What are the key properties of 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-3-phenylpropanoic acid?
2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 531.59 g/mol, XLogP of 7.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11613446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).