4-[[2-(2,6-dimethyl-4-pyridinyl)-8-iodo-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile

C24H19IN2O3 — CID 156871471

IUPAC4-[[2-(2,6-dimethyl-4-pyridinyl)-8-iodo-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile
SMILESCc1cc(C2CC(=O)c3ccc(OCc4ccc(C#N)cc4)c(I)c3O2)cc(C)n1
InChIInChI=1S/C24H19IN2O3/c1-14-9-18(10-15(2)27-14)22-11-20(28)19-7-8-21(23(25)24(19)30-22)29-13-17-5-3-16(12-26)4-6-17/h3-10,22H,11,13H2,1-2H3
InChIKeyGQSPLNALSFZONY-UHFFFAOYSA-N
MW510.33 g/mol
LogP5.46
Rot. Bonds4

About 4-[[2-(2,6-dimethyl-4-pyridinyl)-8-iodo-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile

4-[[2-(2,6-dimethyl-4-pyridinyl)-8-iodo-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile (PubChem CID 156871471) has the molecular formula C24H19IN2O3 and a molecular weight of 510.33 g/mol. Its IUPAC name is 4-[[2-(2,6-dimethyl-4-pyridinyl)-8-iodo-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(2,6-dimethyl-4-pyridinyl)-8-iodo-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile
PubChem CID156871471
Molecular FormulaC24H19IN2O3
Molecular Weight510.33 g/mol
Exact Mass510.04
IUPAC Name4-[[2-(2,6-dimethyl-4-pyridinyl)-8-iodo-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile
SMILESCc1cc(C2CC(=O)c3ccc(OCc4ccc(C#N)cc4)c(I)c3O2)cc(C)n1
InChIInChI=1S/C24H19IN2O3/c1-14-9-18(10-15(2)27-14)22-11-20(28)19-7-8-21(23(25)24(19)30-22)29-13-17-5-3-16(12-26)4-6-17/h3-10,22H,11,13H2,1-2H3
InChIKeyGQSPLNALSFZONY-UHFFFAOYSA-N
XLogP5.46
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.33
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-dimethyl-4-pyridinyl)-8-iodo-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[2-(2,6-dimethyl-4-pyridinyl)-8-iodo-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile (CID 156871471) is 4-[[2-(2,6-dimethyl-4-pyridinyl)-8-iodo-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[2-(2,6-dimethyl-4-pyridinyl)-8-iodo-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[2-(2,6-dimethyl-4-pyridinyl)-8-iodo-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile is Cc1cc(C2CC(=O)c3ccc(OCc4ccc(C#N)cc4)c(I)c3O2)cc(C)n1.
What is the InChIKey of 4-[[2-(2,6-dimethyl-4-pyridinyl)-8-iodo-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile?
The InChIKey is GQSPLNALSFZONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19IN2O3/c1-14-9-18(10-15(2)27-14)22-11-20(28)19-7-8-21(23(25)24(19)30-22)29-13-17-5-3-16(12-26)4-6-17/h3-10,22H,11,13H2,1-2H3.
What are the key properties of 4-[[2-(2,6-dimethyl-4-pyridinyl)-8-iodo-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile?
4-[[2-(2,6-dimethyl-4-pyridinyl)-8-iodo-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile has a molecular weight of 510.33 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,6-dimethyl-4-pyridinyl)-8-iodo-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 156871471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).