[2-(2-chlorophenyl)-6,8-dimethyl-4-oxochromen-3-yl] pyridine-3-carboxylate

C23H16ClNO4 — CID 1409360

IUPAC[2-(2-chlorophenyl)-6,8-dimethyl-4-oxochromen-3-yl] pyridine-3-carboxylate
SMILESCc1cc(C)c2oc(-c3ccccc3Cl)c(OC(=O)c3cccnc3)c(=O)c2c1
InChIInChI=1S/C23H16ClNO4/c1-13-10-14(2)20-17(11-13)19(26)22(29-23(27)15-6-5-9-25-12-15)21(28-20)16-7-3-4-8-18(16)24/h3-12H,1-2H3
InChIKeyURWYPLCXFFOXFH-UHFFFAOYSA-N
MW405.84 g/mol
LogP5.34
Rot. Bonds3

About [2-(2-chlorophenyl)-6,8-dimethyl-4-oxochromen-3-yl] pyridine-3-carboxylate

[2-(2-chlorophenyl)-6,8-dimethyl-4-oxochromen-3-yl] pyridine-3-carboxylate (PubChem CID 1409360) has the molecular formula C23H16ClNO4 and a molecular weight of 405.84 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-6,8-dimethyl-4-oxochromen-3-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-6,8-dimethyl-4-oxochromen-3-yl] pyridine-3-carboxylate
PubChem CID1409360
Molecular FormulaC23H16ClNO4
Molecular Weight405.84 g/mol
Exact Mass405.08
IUPAC Name[2-(2-chlorophenyl)-6,8-dimethyl-4-oxochromen-3-yl] pyridine-3-carboxylate
SMILESCc1cc(C)c2oc(-c3ccccc3Cl)c(OC(=O)c3cccnc3)c(=O)c2c1
InChIInChI=1S/C23H16ClNO4/c1-13-10-14(2)20-17(11-13)19(26)22(29-23(27)15-6-5-9-25-12-15)21(28-20)16-7-3-4-8-18(16)24/h3-12H,1-2H3
InChIKeyURWYPLCXFFOXFH-UHFFFAOYSA-N
XLogP5.34
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.84
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] benzoate
CID 1409504
[2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] 5-bromopyridine-3-carboxylate
CID 1409513
[2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl] furan-2-carboxylate
CID 7742643
[2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] acetate
CID 1409502
[4-methyl-2-[5-[5-methyl-2-(pyridine-3-carbonyloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] pyridine-3-carboxylate
CID 139061548
methyl 2-[2-(2-chlorophenyl)-5,7-dimethyl-4-oxochromen-3-yl]oxyacetate
CID 1413359
(2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate
CID 23741616
(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate
CID 21001633
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] pyridine-3-carboxylate
CID 5464503
2-[2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide
CID 7742654
N-(2-amino-4,6-dimethylphenyl)pyridine-3-carboxamide
CID 56773226
N-[4-[2-[2-(2-chlorophenyl)-5,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]phenyl]acetamide
CID 1413371

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-6,8-dimethyl-4-oxochromen-3-yl] pyridine-3-carboxylate?
The IUPAC name of [2-(2-chlorophenyl)-6,8-dimethyl-4-oxochromen-3-yl] pyridine-3-carboxylate (CID 1409360) is [2-(2-chlorophenyl)-6,8-dimethyl-4-oxochromen-3-yl] pyridine-3-carboxylate.
What is the SMILES notation for [2-(2-chlorophenyl)-6,8-dimethyl-4-oxochromen-3-yl] pyridine-3-carboxylate?
The canonical SMILES for [2-(2-chlorophenyl)-6,8-dimethyl-4-oxochromen-3-yl] pyridine-3-carboxylate is Cc1cc(C)c2oc(-c3ccccc3Cl)c(OC(=O)c3cccnc3)c(=O)c2c1.
What is the InChIKey of [2-(2-chlorophenyl)-6,8-dimethyl-4-oxochromen-3-yl] pyridine-3-carboxylate?
The InChIKey is URWYPLCXFFOXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNO4/c1-13-10-14(2)20-17(11-13)19(26)22(29-23(27)15-6-5-9-25-12-15)21(28-20)16-7-3-4-8-18(16)24/h3-12H,1-2H3.
What are the key properties of [2-(2-chlorophenyl)-6,8-dimethyl-4-oxochromen-3-yl] pyridine-3-carboxylate?
[2-(2-chlorophenyl)-6,8-dimethyl-4-oxochromen-3-yl] pyridine-3-carboxylate has a molecular weight of 405.84 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-6,8-dimethyl-4-oxochromen-3-yl] pyridine-3-carboxylate is sourced from PubChem (CID 1409360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).