[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] pyridine-3-carboxylate

C23H17NO5 — CID 1181201

IUPAC[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] pyridine-3-carboxylate
SMILESCc1cc(C)cc(Oc2coc3cc(OC(=O)c4cccnc4)ccc3c2=O)c1
InChIInChI=1S/C23H17NO5/c1-14-8-15(2)10-18(9-14)28-21-13-27-20-11-17(5-6-19(20)22(21)25)29-23(26)16-4-3-7-24-12-16/h3-13H,1-2H3
InChIKeyXNLVCNUZHVACPF-UHFFFAOYSA-N
MW387.39 g/mol
LogP4.82
Rot. Bonds4

About [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] pyridine-3-carboxylate

[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] pyridine-3-carboxylate (PubChem CID 1181201) has the molecular formula C23H17NO5 and a molecular weight of 387.39 g/mol. Its IUPAC name is [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] pyridine-3-carboxylate
PubChem CID1181201
Molecular FormulaC23H17NO5
Molecular Weight387.39 g/mol
Exact Mass387.11
IUPAC Name[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] pyridine-3-carboxylate
SMILESCc1cc(C)cc(Oc2coc3cc(OC(=O)c4cccnc4)ccc3c2=O)c1
InChIInChI=1S/C23H17NO5/c1-14-8-15(2)10-18(9-14)28-21-13-27-20-11-17(5-6-19(20)22(21)25)29-23(26)16-4-3-7-24-12-16/h3-13H,1-2H3
InChIKeyXNLVCNUZHVACPF-UHFFFAOYSA-N
XLogP4.82
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] pyridine-3-carboxylate?
The IUPAC name of [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] pyridine-3-carboxylate (CID 1181201) is [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] pyridine-3-carboxylate.
What is the SMILES notation for [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] pyridine-3-carboxylate?
The canonical SMILES for [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] pyridine-3-carboxylate is Cc1cc(C)cc(Oc2coc3cc(OC(=O)c4cccnc4)ccc3c2=O)c1.
What is the InChIKey of [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] pyridine-3-carboxylate?
The InChIKey is XNLVCNUZHVACPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5/c1-14-8-15(2)10-18(9-14)28-21-13-27-20-11-17(5-6-19(20)22(21)25)29-23(26)16-4-3-7-24-12-16/h3-13H,1-2H3.
What are the key properties of [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] pyridine-3-carboxylate?
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] pyridine-3-carboxylate has a molecular weight of 387.39 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] pyridine-3-carboxylate is sourced from PubChem (CID 1181201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).