3-[benzyl-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]methyl]amino]propanoic acid

C34H31FN2O3 — CID 70327037

IUPAC3-[benzyl-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]methyl]amino]propanoic acid
SMILESCCOc1ccccc1-c1ccc(-c2cc(CN(CCC(=O)O)Cc3ccccc3)c3cc(F)ccc3n2)cc1
InChIInChI=1S/C34H31FN2O3/c1-2-40-33-11-7-6-10-29(33)25-12-14-26(15-13-25)32-20-27(30-21-28(35)16-17-31(30)36-32)23-37(19-18-34(38)39)22-24-8-4-3-5-9-24/h3-17,20-21H,2,18-19,22-23H2,1H3,(H,38,39)
InChIKeyBZBQRQVGYFHEOI-UHFFFAOYSA-N
MW534.63 g/mol
LogP7.58
Rot. Bonds11

About 3-[benzyl-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]methyl]amino]propanoic acid

3-[benzyl-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]methyl]amino]propanoic acid (PubChem CID 70327037) has the molecular formula C34H31FN2O3 and a molecular weight of 534.63 g/mol. Its IUPAC name is 3-[benzyl-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]methyl]amino]propanoic acid
PubChem CID70327037
Molecular FormulaC34H31FN2O3
Molecular Weight534.63 g/mol
Exact Mass534.23
IUPAC Name3-[benzyl-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]methyl]amino]propanoic acid
SMILESCCOc1ccccc1-c1ccc(-c2cc(CN(CCC(=O)O)Cc3ccccc3)c3cc(F)ccc3n2)cc1
InChIInChI=1S/C34H31FN2O3/c1-2-40-33-11-7-6-10-29(33)25-12-14-26(15-13-25)32-20-27(30-21-28(35)16-17-31(30)36-32)23-37(19-18-34(38)39)22-24-8-4-3-5-9-24/h3-17,20-21H,2,18-19,22-23H2,1H3,(H,38,39)
InChIKeyBZBQRQVGYFHEOI-UHFFFAOYSA-N
XLogP7.58
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]methyl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]methyl]amino]propanoic acid (CID 70327037) is 3-[benzyl-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]methyl]amino]propanoic acid is CCOc1ccccc1-c1ccc(-c2cc(CN(CCC(=O)O)Cc3ccccc3)c3cc(F)ccc3n2)cc1.
What is the InChIKey of 3-[benzyl-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]methyl]amino]propanoic acid?
The InChIKey is BZBQRQVGYFHEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN2O3/c1-2-40-33-11-7-6-10-29(33)25-12-14-26(15-13-25)32-20-27(30-21-28(35)16-17-31(30)36-32)23-37(19-18-34(38)39)22-24-8-4-3-5-9-24/h3-17,20-21H,2,18-19,22-23H2,1H3,(H,38,39).
What are the key properties of 3-[benzyl-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]methyl]amino]propanoic acid?
3-[benzyl-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]methyl]amino]propanoic acid has a molecular weight of 534.63 g/mol, XLogP of 7.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 70327037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).