7-[(6-chloro-3-pyridinyl)methoxy]-2-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-5-hydroxychromen-4-one

C27H18Cl2N2O5 — CID 46911061

IUPAC7-[(6-chloro-3-pyridinyl)methoxy]-2-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-5-hydroxychromen-4-one
SMILESO=c1cc(-c2ccc(OCc3ccc(Cl)nc3)cc2)oc2cc(OCc3ccc(Cl)nc3)cc(O)c12
InChIInChI=1S/C27H18Cl2N2O5/c28-25-7-1-16(12-30-25)14-34-19-5-3-18(4-6-19)23-11-22(33)27-21(32)9-20(10-24(27)36-23)35-15-17-2-8-26(29)31-13-17/h1-13,32H,14-15H2
InChIKeyBATUOPVUCCEVJZ-UHFFFAOYSA-N
MW521.36 g/mol
LogP6.42
Rot. Bonds7

About 7-[(6-chloro-3-pyridinyl)methoxy]-2-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-5-hydroxychromen-4-one

7-[(6-chloro-3-pyridinyl)methoxy]-2-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-5-hydroxychromen-4-one (PubChem CID 46911061) has the molecular formula C27H18Cl2N2O5 and a molecular weight of 521.36 g/mol. Its IUPAC name is 7-[(6-chloro-3-pyridinyl)methoxy]-2-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-5-hydroxychromen-4-one.

Molecular Properties

Compound Name7-[(6-chloro-3-pyridinyl)methoxy]-2-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-5-hydroxychromen-4-one
PubChem CID46911061
Molecular FormulaC27H18Cl2N2O5
Molecular Weight521.36 g/mol
Exact Mass520.06
IUPAC Name7-[(6-chloro-3-pyridinyl)methoxy]-2-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-5-hydroxychromen-4-one
SMILESO=c1cc(-c2ccc(OCc3ccc(Cl)nc3)cc2)oc2cc(OCc3ccc(Cl)nc3)cc(O)c12
InChIInChI=1S/C27H18Cl2N2O5/c28-25-7-1-16(12-30-25)14-34-19-5-3-18(4-6-19)23-11-22(33)27-21(32)9-20(10-24(27)36-23)35-15-17-2-8-26(29)31-13-17/h1-13,32H,14-15H2
InChIKeyBATUOPVUCCEVJZ-UHFFFAOYSA-N
XLogP6.42
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.36
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(6-chloro-3-pyridinyl)methoxy]-2-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-5-hydroxychromen-4-one?
The IUPAC name of 7-[(6-chloro-3-pyridinyl)methoxy]-2-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-5-hydroxychromen-4-one (CID 46911061) is 7-[(6-chloro-3-pyridinyl)methoxy]-2-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-5-hydroxychromen-4-one.
What is the SMILES notation for 7-[(6-chloro-3-pyridinyl)methoxy]-2-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-5-hydroxychromen-4-one?
The canonical SMILES for 7-[(6-chloro-3-pyridinyl)methoxy]-2-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-5-hydroxychromen-4-one is O=c1cc(-c2ccc(OCc3ccc(Cl)nc3)cc2)oc2cc(OCc3ccc(Cl)nc3)cc(O)c12.
What is the InChIKey of 7-[(6-chloro-3-pyridinyl)methoxy]-2-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-5-hydroxychromen-4-one?
The InChIKey is BATUOPVUCCEVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N2O5/c28-25-7-1-16(12-30-25)14-34-19-5-3-18(4-6-19)23-11-22(33)27-21(32)9-20(10-24(27)36-23)35-15-17-2-8-26(29)31-13-17/h1-13,32H,14-15H2.
What are the key properties of 7-[(6-chloro-3-pyridinyl)methoxy]-2-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-5-hydroxychromen-4-one?
7-[(6-chloro-3-pyridinyl)methoxy]-2-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-5-hydroxychromen-4-one has a molecular weight of 521.36 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-chloro-3-pyridinyl)methoxy]-2-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-5-hydroxychromen-4-one is sourced from PubChem (CID 46911061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).