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

C22H22Cl2N2O6 — CID 24849846

IUPAC7-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyheptanoic acid
SMILESCOc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCCC(=O)O
InChIInChI=1S/C22H22Cl2N2O6/c1-30-17-8-7-13-16(26-20-14(23)11-25-12-15(20)24)10-19(29)32-21(13)22(17)31-9-5-3-2-4-6-18(27)28/h7-8,10-12H,2-6,9H2,1H3,(H,25,26)(H,27,28)
InChIKeyXKLHWRFMIJUKEU-UHFFFAOYSA-N
MW481.33 g/mol
LogP5.66
Rot. Bonds11

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

7-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyheptanoic acid (PubChem CID 24849846) has the molecular formula C22H22Cl2N2O6 and a molecular weight of 481.33 g/mol. Its IUPAC name is 7-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyheptanoic acid.

Molecular Properties

Compound Name7-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyheptanoic acid
PubChem CID24849846
Molecular FormulaC22H22Cl2N2O6
Molecular Weight481.33 g/mol
Exact Mass480.09
IUPAC Name7-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyheptanoic acid
SMILESCOc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCCC(=O)O
InChIInChI=1S/C22H22Cl2N2O6/c1-30-17-8-7-13-16(26-20-14(23)11-25-12-15(20)24)10-19(29)32-21(13)22(17)31-9-5-3-2-4-6-18(27)28/h7-8,10-12H,2-6,9H2,1H3,(H,25,26)(H,27,28)
InChIKeyXKLHWRFMIJUKEU-UHFFFAOYSA-N
XLogP5.66
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.33
LogP ≤ 55.66
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 7-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyheptanoic acid?
The IUPAC name of 7-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyheptanoic acid (CID 24849846) is 7-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyheptanoic acid.
What is the SMILES notation for 7-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyheptanoic acid?
The canonical SMILES for 7-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyheptanoic acid is COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCCC(=O)O.
What is the InChIKey of 7-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyheptanoic acid?
The InChIKey is XKLHWRFMIJUKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O6/c1-30-17-8-7-13-16(26-20-14(23)11-25-12-15(20)24)10-19(29)32-21(13)22(17)31-9-5-3-2-4-6-18(27)28/h7-8,10-12H,2-6,9H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 7-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyheptanoic acid?
7-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyheptanoic acid has a molecular weight of 481.33 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-oxochromen-8-yl]oxyheptanoic acid is sourced from PubChem (CID 24849846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).