9-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxynonanoic acid

C24H26Cl2N2O6 — CID 24849885

IUPAC9-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxynonanoic acid
SMILESCOc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCCCCC(=O)O
InChIInChI=1S/C24H26Cl2N2O6/c1-32-19-10-9-15-18(28-22-16(25)13-27-14-17(22)26)12-21(31)34-23(15)24(19)33-11-7-5-3-2-4-6-8-20(29)30/h9-10,12-14H,2-8,11H2,1H3,(H,27,28)(H,29,30)
InChIKeyGXUGEYBHRHLJCB-UHFFFAOYSA-N
MW509.39 g/mol
LogP6.44
Rot. Bonds13

About 9-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxynonanoic acid

9-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxynonanoic acid (PubChem CID 24849885) has the molecular formula C24H26Cl2N2O6 and a molecular weight of 509.39 g/mol. Its IUPAC name is 9-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxynonanoic acid.

Molecular Properties

Compound Name9-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxynonanoic acid
PubChem CID24849885
Molecular FormulaC24H26Cl2N2O6
Molecular Weight509.39 g/mol
Exact Mass508.12
IUPAC Name9-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxynonanoic acid
SMILESCOc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCCCCC(=O)O
InChIInChI=1S/C24H26Cl2N2O6/c1-32-19-10-9-15-18(28-22-16(25)13-27-14-17(22)26)12-21(31)34-23(15)24(19)33-11-7-5-3-2-4-6-8-20(29)30/h9-10,12-14H,2-8,11H2,1H3,(H,27,28)(H,29,30)
InChIKeyGXUGEYBHRHLJCB-UHFFFAOYSA-N
XLogP6.44
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.39
LogP ≤ 56.44
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 9-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxynonanoic acid?
The IUPAC name of 9-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxynonanoic acid (CID 24849885) is 9-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxynonanoic acid.
What is the SMILES notation for 9-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxynonanoic acid?
The canonical SMILES for 9-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxynonanoic acid is COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCCCCC(=O)O.
What is the InChIKey of 9-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxynonanoic acid?
The InChIKey is GXUGEYBHRHLJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O6/c1-32-19-10-9-15-18(28-22-16(25)13-27-14-17(22)26)12-21(31)34-23(15)24(19)33-11-7-5-3-2-4-6-8-20(29)30/h9-10,12-14H,2-8,11H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 9-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxynonanoic acid?
9-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxynonanoic acid has a molecular weight of 509.39 g/mol, XLogP of 6.44, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxynonanoic acid is sourced from PubChem (CID 24849885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).