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'}

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

Related Compounds

3-{3-[(2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)amino]phenyl}isonicotinic Acid
CID 11575154
4-((S)-7-((R)-2-(6-chloropyridin-3-yl)-2-hydroxyethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid
CID 24950568
4-[2-(3-Chlorophenyl)acetamido]isoquinoline-6-carboxylic acid
CID 169408355
6-((7S)-7-{[(2R)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)nicotinic Acid
CID 24949420
4-((7S)-7-{[(2R)-2-Hydroxy-2-(3-pyridinyl)ethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)benzoic Acid
CID 24949724
4-[2-(3-Chlorophenyl)acetamido]isoquinoline-7-carboxylic acid
CID 169408352
[2-[(2-Chloro-3-pyridinyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 2437942
4-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide
CID 76314632
(2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(pyridin-3-ylcarbamoyloxy)ethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
CID 145953525
4-[[2-(Oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylic acid
CID 58973328
5-(3-Chloroanilino)benzo[h]isoquinoline-8-carboxylic acid
CID 137464062
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-isoquinolin-6-ylbenzamide;2,2,2-trifluoroacetic acid
CID 117073588

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).