4-(6-chloro-4-methyl-3-pyridinyl)-7-propoxychromen-2-one

C18H16ClNO3 — CID 167497904

IUPAC4-(6-chloro-4-methyl-3-pyridinyl)-7-propoxychromen-2-one
SMILESCCCOc1ccc2c(-c3cnc(Cl)cc3C)cc(=O)oc2c1
InChIInChI=1S/C18H16ClNO3/c1-3-6-22-12-4-5-13-14(9-18(21)23-16(13)8-12)15-10-20-17(19)7-11(15)2/h4-5,7-10H,3,6H2,1-2H3
InChIKeyPZYXDGSSJFRFSR-UHFFFAOYSA-N
MW329.78 g/mol
LogP4.61
Rot. Bonds4

About 4-(6-chloro-4-methyl-3-pyridinyl)-7-propoxychromen-2-one

4-(6-chloro-4-methyl-3-pyridinyl)-7-propoxychromen-2-one (PubChem CID 167497904) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 4-(6-chloro-4-methyl-3-pyridinyl)-7-propoxychromen-2-one.

Molecular Properties

Compound Name4-(6-chloro-4-methyl-3-pyridinyl)-7-propoxychromen-2-one
PubChem CID167497904
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name4-(6-chloro-4-methyl-3-pyridinyl)-7-propoxychromen-2-one
SMILESCCCOc1ccc2c(-c3cnc(Cl)cc3C)cc(=O)oc2c1
InChIInChI=1S/C18H16ClNO3/c1-3-6-22-12-4-5-13-14(9-18(21)23-16(13)8-12)15-10-20-17(19)7-11(15)2/h4-5,7-10H,3,6H2,1-2H3
InChIKeyPZYXDGSSJFRFSR-UHFFFAOYSA-N
XLogP4.61
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-4-methyl-3-pyridinyl)-7-propoxychromen-2-one?
The IUPAC name of 4-(6-chloro-4-methyl-3-pyridinyl)-7-propoxychromen-2-one (CID 167497904) is 4-(6-chloro-4-methyl-3-pyridinyl)-7-propoxychromen-2-one.
What is the SMILES notation for 4-(6-chloro-4-methyl-3-pyridinyl)-7-propoxychromen-2-one?
The canonical SMILES for 4-(6-chloro-4-methyl-3-pyridinyl)-7-propoxychromen-2-one is CCCOc1ccc2c(-c3cnc(Cl)cc3C)cc(=O)oc2c1.
What is the InChIKey of 4-(6-chloro-4-methyl-3-pyridinyl)-7-propoxychromen-2-one?
The InChIKey is PZYXDGSSJFRFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-3-6-22-12-4-5-13-14(9-18(21)23-16(13)8-12)15-10-20-17(19)7-11(15)2/h4-5,7-10H,3,6H2,1-2H3.
What are the key properties of 4-(6-chloro-4-methyl-3-pyridinyl)-7-propoxychromen-2-one?
4-(6-chloro-4-methyl-3-pyridinyl)-7-propoxychromen-2-one has a molecular weight of 329.78 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-4-methyl-3-pyridinyl)-7-propoxychromen-2-one is sourced from PubChem (CID 167497904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).