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

C23H24Cl2N2O6 — CID 24849847

IUPAC8-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyoctanoic acid
SMILESCOc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCCCC(=O)O
InChIInChI=1S/C23H24Cl2N2O6/c1-31-18-9-8-14-17(27-21-15(24)12-26-13-16(21)25)11-20(30)33-22(14)23(18)32-10-6-4-2-3-5-7-19(28)29/h8-9,11-13H,2-7,10H2,1H3,(H,26,27)(H,28,29)
InChIKeyBPKJJWYSOQRMSH-UHFFFAOYSA-N
MW495.36 g/mol
LogP6.05
Rot. Bonds12

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

8-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyoctanoic acid (PubChem CID 24849847) has the molecular formula C23H24Cl2N2O6 and a molecular weight of 495.36 g/mol. Its IUPAC name is 8-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyoctanoic acid.

Molecular Properties

Compound Name8-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyoctanoic acid
PubChem CID24849847
Molecular FormulaC23H24Cl2N2O6
Molecular Weight495.36 g/mol
Exact Mass494.10
IUPAC Name8-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyoctanoic acid
SMILESCOc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCCCC(=O)O
InChIInChI=1S/C23H24Cl2N2O6/c1-31-18-9-8-14-17(27-21-15(24)12-26-13-16(21)25)11-20(30)33-22(14)23(18)32-10-6-4-2-3-5-7-19(28)29/h8-9,11-13H,2-7,10H2,1H3,(H,26,27)(H,28,29)
InChIKeyBPKJJWYSOQRMSH-UHFFFAOYSA-N
XLogP6.05
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.36
LogP ≤ 56.05
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 8-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyoctanoic acid?
The IUPAC name of 8-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyoctanoic acid (CID 24849847) is 8-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyoctanoic acid.
What is the SMILES notation for 8-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyoctanoic acid?
The canonical SMILES for 8-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyoctanoic acid is COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCCCC(=O)O.
What is the InChIKey of 8-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyoctanoic acid?
The InChIKey is BPKJJWYSOQRMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O6/c1-31-18-9-8-14-17(27-21-15(24)12-26-13-16(21)25)11-20(30)33-22(14)23(18)32-10-6-4-2-3-5-7-19(28)29/h8-9,11-13H,2-7,10H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 8-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyoctanoic acid?
8-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyoctanoic acid has a molecular weight of 495.36 g/mol, XLogP of 6.05, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyoctanoic acid is sourced from PubChem (CID 24849847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).