5-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxypentanoic acid

C20H18Cl2N2O6 — CID 24849669

IUPAC5-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxypentanoic acid
SMILESCOc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCC(=O)O
InChIInChI=1S/C20H18Cl2N2O6/c1-28-15-6-5-11-14(24-18-12(21)9-23-10-13(18)22)8-17(27)30-19(11)20(15)29-7-3-2-4-16(25)26/h5-6,8-10H,2-4,7H2,1H3,(H,23,24)(H,25,26)
InChIKeyZOWUXSALYJYWJG-UHFFFAOYSA-N
MW453.28 g/mol
LogP4.88
Rot. Bonds9

About 5-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxypentanoic acid

5-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxypentanoic acid (PubChem CID 24849669) has the molecular formula C20H18Cl2N2O6 and a molecular weight of 453.28 g/mol. Its IUPAC name is 5-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxypentanoic acid.

Molecular Properties

Compound Name5-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxypentanoic acid
PubChem CID24849669
Molecular FormulaC20H18Cl2N2O6
Molecular Weight453.28 g/mol
Exact Mass452.05
IUPAC Name5-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxypentanoic acid
SMILESCOc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCC(=O)O
InChIInChI=1S/C20H18Cl2N2O6/c1-28-15-6-5-11-14(24-18-12(21)9-23-10-13(18)22)8-17(27)30-19(11)20(15)29-7-3-2-4-16(25)26/h5-6,8-10H,2-4,7H2,1H3,(H,23,24)(H,25,26)
InChIKeyZOWUXSALYJYWJG-UHFFFAOYSA-N
XLogP4.88
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 5-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxypentanoic 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 5-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxypentanoic acid?
The IUPAC name of 5-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxypentanoic acid (CID 24849669) is 5-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxypentanoic acid.
What is the SMILES notation for 5-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxypentanoic acid?
The canonical SMILES for 5-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxypentanoic acid is COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCC(=O)O.
What is the InChIKey of 5-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxypentanoic acid?
The InChIKey is ZOWUXSALYJYWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O6/c1-28-15-6-5-11-14(24-18-12(21)9-23-10-13(18)22)8-17(27)30-19(11)20(15)29-7-3-2-4-16(25)26/h5-6,8-10H,2-4,7H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxypentanoic acid?
5-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxypentanoic acid has a molecular weight of 453.28 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxypentanoic acid is sourced from PubChem (CID 24849669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).