2-(N-[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]anilino)acetic acid

C32H24FN3O3 — CID 11533673

IUPAC2-(N-[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]anilino)acetic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N(CC(=O)O)c3ccccc3)c2C#N)cc1
InChIInChI=1S/C32H24FN3O3/c1-2-39-29-11-7-6-10-25(29)21-12-14-22(15-13-21)31-27(19-34)32(26-18-23(33)16-17-28(26)35-31)36(20-30(37)38)24-8-4-3-5-9-24/h3-18H,2,20H2,1H3,(H,37,38)
InChIKeyVOLNDMYSCVVZFU-UHFFFAOYSA-N
MW517.56 g/mol
LogP7.20
Rot. Bonds8

About 2-(N-[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]anilino)acetic acid

2-(N-[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]anilino)acetic acid (PubChem CID 11533673) has the molecular formula C32H24FN3O3 and a molecular weight of 517.56 g/mol. Its IUPAC name is 2-(N-[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]anilino)acetic acid.

Molecular Properties

Compound Name2-(N-[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]anilino)acetic acid
PubChem CID11533673
Molecular FormulaC32H24FN3O3
Molecular Weight517.56 g/mol
Exact Mass517.18
IUPAC Name2-(N-[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]anilino)acetic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N(CC(=O)O)c3ccccc3)c2C#N)cc1
InChIInChI=1S/C32H24FN3O3/c1-2-39-29-11-7-6-10-25(29)21-12-14-22(15-13-21)31-27(19-34)32(26-18-23(33)16-17-28(26)35-31)36(20-30(37)38)24-8-4-3-5-9-24/h3-18H,2,20H2,1H3,(H,37,38)
InChIKeyVOLNDMYSCVVZFU-UHFFFAOYSA-N
XLogP7.20
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]anilino)acetic acid?
The IUPAC name of 2-(N-[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]anilino)acetic acid (CID 11533673) is 2-(N-[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]anilino)acetic acid.
What is the SMILES notation for 2-(N-[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]anilino)acetic acid?
The canonical SMILES for 2-(N-[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]anilino)acetic acid is CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N(CC(=O)O)c3ccccc3)c2C#N)cc1.
What is the InChIKey of 2-(N-[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]anilino)acetic acid?
The InChIKey is VOLNDMYSCVVZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24FN3O3/c1-2-39-29-11-7-6-10-25(29)21-12-14-22(15-13-21)31-27(19-34)32(26-18-23(33)16-17-28(26)35-31)36(20-30(37)38)24-8-4-3-5-9-24/h3-18H,2,20H2,1H3,(H,37,38).
What are the key properties of 2-(N-[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]anilino)acetic acid?
2-(N-[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]anilino)acetic acid has a molecular weight of 517.56 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]anilino)acetic acid is sourced from PubChem (CID 11533673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).