2-(2-bromophenyl)-5,7-dimethoxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one

C23H22BrNO4 — CID 102005380

IUPAC2-(2-bromophenyl)-5,7-dimethoxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccccc3Br)oc2c1C1=CCN(C)CC1
InChIInChI=1S/C23H22BrNO4/c1-25-10-8-14(9-11-25)21-19(27-2)13-20(28-3)22-17(26)12-18(29-23(21)22)15-6-4-5-7-16(15)24/h4-8,12-13H,9-11H2,1-3H3
InChIKeyFIKNIECGKFFJNR-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.96
Rot. Bonds4

About 2-(2-bromophenyl)-5,7-dimethoxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one

2-(2-bromophenyl)-5,7-dimethoxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one (PubChem CID 102005380) has the molecular formula C23H22BrNO4 and a molecular weight of 456.34 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5,7-dimethoxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one.

Molecular Properties

Compound Name2-(2-bromophenyl)-5,7-dimethoxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one
PubChem CID102005380
Molecular FormulaC23H22BrNO4
Molecular Weight456.34 g/mol
Exact Mass455.07
IUPAC Name2-(2-bromophenyl)-5,7-dimethoxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccccc3Br)oc2c1C1=CCN(C)CC1
InChIInChI=1S/C23H22BrNO4/c1-25-10-8-14(9-11-25)21-19(27-2)13-20(28-3)22-17(26)12-18(29-23(21)22)15-6-4-5-7-16(15)24/h4-8,12-13H,9-11H2,1-3H3
InChIKeyFIKNIECGKFFJNR-UHFFFAOYSA-N
XLogP4.96
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5,7-dimethoxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one?
The IUPAC name of 2-(2-bromophenyl)-5,7-dimethoxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one (CID 102005380) is 2-(2-bromophenyl)-5,7-dimethoxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one.
What is the SMILES notation for 2-(2-bromophenyl)-5,7-dimethoxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one?
The canonical SMILES for 2-(2-bromophenyl)-5,7-dimethoxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one is COc1cc(OC)c2c(=O)cc(-c3ccccc3Br)oc2c1C1=CCN(C)CC1.
What is the InChIKey of 2-(2-bromophenyl)-5,7-dimethoxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one?
The InChIKey is FIKNIECGKFFJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO4/c1-25-10-8-14(9-11-25)21-19(27-2)13-20(28-3)22-17(26)12-18(29-23(21)22)15-6-4-5-7-16(15)24/h4-8,12-13H,9-11H2,1-3H3.
What are the key properties of 2-(2-bromophenyl)-5,7-dimethoxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one?
2-(2-bromophenyl)-5,7-dimethoxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one has a molecular weight of 456.34 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5,7-dimethoxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one is sourced from PubChem (CID 102005380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).