4-[[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid

C29H21ClN2O2 — CID 6479609

IUPAC4-[[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc3c(/C=C/c4ccc5ccc(Cl)cc5n4)cccc3c2)cc1
InChIInChI=1S/C29H21ClN2O2/c30-24-11-8-21-10-13-25(32-28(21)17-24)12-9-20-2-1-3-23-16-26(14-15-27(20)23)31-18-19-4-6-22(7-5-19)29(33)34/h1-17,31H,18H2,(H,33,34)/b12-9+
InChIKeyHIPJFHFIXBZLQS-FMIVXFBMSA-N
MW464.95 g/mol
LogP7.52
Rot. Bonds6

About 4-[[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid

4-[[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid (PubChem CID 6479609) has the molecular formula C29H21ClN2O2 and a molecular weight of 464.95 g/mol. Its IUPAC name is 4-[[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid
PubChem CID6479609
Molecular FormulaC29H21ClN2O2
Molecular Weight464.95 g/mol
Exact Mass464.13
IUPAC Name4-[[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc3c(/C=C/c4ccc5ccc(Cl)cc5n4)cccc3c2)cc1
InChIInChI=1S/C29H21ClN2O2/c30-24-11-8-21-10-13-25(32-28(21)17-24)12-9-20-2-1-3-23-16-26(14-15-27(20)23)31-18-19-4-6-22(7-5-19)29(33)34/h1-17,31H,18H2,(H,33,34)/b12-9+
InChIKeyHIPJFHFIXBZLQS-FMIVXFBMSA-N
XLogP7.52
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid (CID 6479609) is 4-[[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2ccc3c(/C=C/c4ccc5ccc(Cl)cc5n4)cccc3c2)cc1.
What is the InChIKey of 4-[[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid?
The InChIKey is HIPJFHFIXBZLQS-FMIVXFBMSA-N. The full InChI is InChI=1S/C29H21ClN2O2/c30-24-11-8-21-10-13-25(32-28(21)17-24)12-9-20-2-1-3-23-16-26(14-15-27(20)23)31-18-19-4-6-22(7-5-19)29(33)34/h1-17,31H,18H2,(H,33,34)/b12-9+.
What are the key properties of 4-[[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid?
4-[[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid has a molecular weight of 464.95 g/mol, XLogP of 7.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 6479609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).