4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-hydroxy-4-naphthalen-1-ylbut-1-enyl]benzoic acid

C27H23ClN2O3 — CID 173185440

IUPAC4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-hydroxy-4-naphthalen-1-ylbut-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=C(CNc2cccnc2Cl)CC(O)c2cccc3ccccc23)cc1
InChIInChI=1S/C27H23ClN2O3/c28-26-24(9-4-14-29-26)30-17-19(15-18-10-12-21(13-11-18)27(32)33)16-25(31)23-8-3-6-20-5-1-2-7-22(20)23/h1-15,25,30-31H,16-17H2,(H,32,33)
InChIKeyKLXCAVNEEJCLLJ-UHFFFAOYSA-N
MW458.95 g/mol
LogP6.21
Rot. Bonds8

About 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-hydroxy-4-naphthalen-1-ylbut-1-enyl]benzoic acid

4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-hydroxy-4-naphthalen-1-ylbut-1-enyl]benzoic acid (PubChem CID 173185440) has the molecular formula C27H23ClN2O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-hydroxy-4-naphthalen-1-ylbut-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-hydroxy-4-naphthalen-1-ylbut-1-enyl]benzoic acid
PubChem CID173185440
Molecular FormulaC27H23ClN2O3
Molecular Weight458.95 g/mol
Exact Mass458.14
IUPAC Name4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-hydroxy-4-naphthalen-1-ylbut-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=C(CNc2cccnc2Cl)CC(O)c2cccc3ccccc23)cc1
InChIInChI=1S/C27H23ClN2O3/c28-26-24(9-4-14-29-26)30-17-19(15-18-10-12-21(13-11-18)27(32)33)16-25(31)23-8-3-6-20-5-1-2-7-22(20)23/h1-15,25,30-31H,16-17H2,(H,32,33)
InChIKeyKLXCAVNEEJCLLJ-UHFFFAOYSA-N
XLogP6.21
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-hydroxy-4-naphthalen-1-ylbut-1-enyl]benzoic acid?
The IUPAC name of 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-hydroxy-4-naphthalen-1-ylbut-1-enyl]benzoic acid (CID 173185440) is 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-hydroxy-4-naphthalen-1-ylbut-1-enyl]benzoic acid.
What is the SMILES notation for 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-hydroxy-4-naphthalen-1-ylbut-1-enyl]benzoic acid?
The canonical SMILES for 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-hydroxy-4-naphthalen-1-ylbut-1-enyl]benzoic acid is O=C(O)c1ccc(C=C(CNc2cccnc2Cl)CC(O)c2cccc3ccccc23)cc1.
What is the InChIKey of 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-hydroxy-4-naphthalen-1-ylbut-1-enyl]benzoic acid?
The InChIKey is KLXCAVNEEJCLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O3/c28-26-24(9-4-14-29-26)30-17-19(15-18-10-12-21(13-11-18)27(32)33)16-25(31)23-8-3-6-20-5-1-2-7-22(20)23/h1-15,25,30-31H,16-17H2,(H,32,33).
What are the key properties of 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-hydroxy-4-naphthalen-1-ylbut-1-enyl]benzoic acid?
4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-hydroxy-4-naphthalen-1-ylbut-1-enyl]benzoic acid has a molecular weight of 458.95 g/mol, XLogP of 6.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2-chloro-3-pyridinyl)amino]methyl]-4-hydroxy-4-naphthalen-1-ylbut-1-enyl]benzoic acid is sourced from PubChem (CID 173185440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).