7-chloro-2-methyl-2-(3-methylbut-2-enyl)-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one

C21H22ClNO2 — CID 162661389

IUPAC7-chloro-2-methyl-2-(3-methylbut-2-enyl)-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one
SMILESCC(C)=CCC1(C)C=Cc2c(c(-c3ccc(C)cc3)c(Cl)[nH]c2=O)O1
InChIInChI=1S/C21H22ClNO2/c1-13(2)9-11-21(4)12-10-16-18(25-21)17(19(22)23-20(16)24)15-7-5-14(3)6-8-15/h5-10,12H,11H2,1-4H3,(H,23,24)
InChIKeyNGTCXVOTXAKPER-UHFFFAOYSA-N
MW355.87 g/mol
LogP5.52
Rot. Bonds3

About 7-chloro-2-methyl-2-(3-methylbut-2-enyl)-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one

7-chloro-2-methyl-2-(3-methylbut-2-enyl)-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one (PubChem CID 162661389) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is 7-chloro-2-methyl-2-(3-methylbut-2-enyl)-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one.

Molecular Properties

Compound Name7-chloro-2-methyl-2-(3-methylbut-2-enyl)-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one
PubChem CID162661389
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Name7-chloro-2-methyl-2-(3-methylbut-2-enyl)-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one
SMILESCC(C)=CCC1(C)C=Cc2c(c(-c3ccc(C)cc3)c(Cl)[nH]c2=O)O1
InChIInChI=1S/C21H22ClNO2/c1-13(2)9-11-21(4)12-10-16-18(25-21)17(19(22)23-20(16)24)15-7-5-14(3)6-8-15/h5-10,12H,11H2,1-4H3,(H,23,24)
InChIKeyNGTCXVOTXAKPER-UHFFFAOYSA-N
XLogP5.52
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.87
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methyl-2-(3-methylbut-2-enyl)-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one?
The IUPAC name of 7-chloro-2-methyl-2-(3-methylbut-2-enyl)-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one (CID 162661389) is 7-chloro-2-methyl-2-(3-methylbut-2-enyl)-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one.
What is the SMILES notation for 7-chloro-2-methyl-2-(3-methylbut-2-enyl)-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one?
The canonical SMILES for 7-chloro-2-methyl-2-(3-methylbut-2-enyl)-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one is CC(C)=CCC1(C)C=Cc2c(c(-c3ccc(C)cc3)c(Cl)[nH]c2=O)O1.
What is the InChIKey of 7-chloro-2-methyl-2-(3-methylbut-2-enyl)-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one?
The InChIKey is NGTCXVOTXAKPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2/c1-13(2)9-11-21(4)12-10-16-18(25-21)17(19(22)23-20(16)24)15-7-5-14(3)6-8-15/h5-10,12H,11H2,1-4H3,(H,23,24).
What are the key properties of 7-chloro-2-methyl-2-(3-methylbut-2-enyl)-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one?
7-chloro-2-methyl-2-(3-methylbut-2-enyl)-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one has a molecular weight of 355.87 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-2-(3-methylbut-2-enyl)-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one is sourced from PubChem (CID 162661389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).