6-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyhexanoic acid

C21H20Cl2N2O6 — CID 24849709

IUPAC6-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyhexanoic acid
SMILESCOc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCC(=O)O
InChIInChI=1S/C21H20Cl2N2O6/c1-29-16-7-6-12-15(25-19-13(22)10-24-11-14(19)23)9-18(28)31-20(12)21(16)30-8-4-2-3-5-17(26)27/h6-7,9-11H,2-5,8H2,1H3,(H,24,25)(H,26,27)
InChIKeyMUBDNAHVEWAGOD-UHFFFAOYSA-N
MW467.31 g/mol
LogP5.27
Rot. Bonds10

About 6-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyhexanoic acid

6-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyhexanoic acid (PubChem CID 24849709) has the molecular formula C21H20Cl2N2O6 and a molecular weight of 467.31 g/mol. Its IUPAC name is 6-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyhexanoic acid
PubChem CID24849709
Molecular FormulaC21H20Cl2N2O6
Molecular Weight467.31 g/mol
Exact Mass466.07
IUPAC Name6-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyhexanoic acid
SMILESCOc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCC(=O)O
InChIInChI=1S/C21H20Cl2N2O6/c1-29-16-7-6-12-15(25-19-13(22)10-24-11-14(19)23)9-18(28)31-20(12)21(16)30-8-4-2-3-5-17(26)27/h6-7,9-11H,2-5,8H2,1H3,(H,24,25)(H,26,27)
InChIKeyMUBDNAHVEWAGOD-UHFFFAOYSA-N
XLogP5.27
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.31
LogP ≤ 55.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyhexanoic acid?
The IUPAC name of 6-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyhexanoic acid (CID 24849709) is 6-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyhexanoic acid.
What is the SMILES notation for 6-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyhexanoic acid?
The canonical SMILES for 6-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyhexanoic acid is COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCC(=O)O.
What is the InChIKey of 6-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyhexanoic acid?
The InChIKey is MUBDNAHVEWAGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O6/c1-29-16-7-6-12-15(25-19-13(22)10-24-11-14(19)23)9-18(28)31-20(12)21(16)30-8-4-2-3-5-17(26)27/h6-7,9-11H,2-5,8H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 6-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyhexanoic acid?
6-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyhexanoic acid has a molecular weight of 467.31 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyhexanoic acid is sourced from PubChem (CID 24849709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).