ethyl 2-(4-bromophenyl)-5-oxo-4-phenyl-1,4-dihydrochromeno[4,3-b]pyridine-3-carboxylate

C27H20BrNO4 — CID 122232573

IUPACethyl 2-(4-bromophenyl)-5-oxo-4-phenyl-1,4-dihydrochromeno[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(Br)cc2)Nc2c(c(=O)oc3ccccc23)C1c1ccccc1
InChIInChI=1S/C27H20BrNO4/c1-2-32-26(30)22-21(16-8-4-3-5-9-16)23-25(19-10-6-7-11-20(19)33-27(23)31)29-24(22)17-12-14-18(28)15-13-17/h3-15,21,29H,2H2,1H3
InChIKeyFPCHHPDZDVSTCY-UHFFFAOYSA-N
MW502.36 g/mol
LogP6.09
Rot. Bonds4

About ethyl 2-(4-bromophenyl)-5-oxo-4-phenyl-1,4-dihydrochromeno[4,3-b]pyridine-3-carboxylate

ethyl 2-(4-bromophenyl)-5-oxo-4-phenyl-1,4-dihydrochromeno[4,3-b]pyridine-3-carboxylate (PubChem CID 122232573) has the molecular formula C27H20BrNO4 and a molecular weight of 502.36 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-5-oxo-4-phenyl-1,4-dihydrochromeno[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-5-oxo-4-phenyl-1,4-dihydrochromeno[4,3-b]pyridine-3-carboxylate
PubChem CID122232573
Molecular FormulaC27H20BrNO4
Molecular Weight502.36 g/mol
Exact Mass501.06
IUPAC Nameethyl 2-(4-bromophenyl)-5-oxo-4-phenyl-1,4-dihydrochromeno[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(Br)cc2)Nc2c(c(=O)oc3ccccc23)C1c1ccccc1
InChIInChI=1S/C27H20BrNO4/c1-2-32-26(30)22-21(16-8-4-3-5-9-16)23-25(19-10-6-7-11-20(19)33-27(23)31)29-24(22)17-12-14-18(28)15-13-17/h3-15,21,29H,2H2,1H3
InChIKeyFPCHHPDZDVSTCY-UHFFFAOYSA-N
XLogP6.09
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.36
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 985619
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl (4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 1049916
ethyl 1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-7-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 23941344
ethyl 4-oxo-3-phenyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate
CID 53377063
4-(furan-2-yl)-2-methyl-5-oxo-N-phenyl-1,4-dihydrochromeno[4,3-b]pyridine-3-carboxamide
CID 139230054
diethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10622571
diethyl 5-oxo-1,2-dihydrochromeno[4,3-b]pyridine-2,3-dicarboxylate
CID 102406664
ethyl (1R)-3-amino-1-phenyl-1H-benzo[f]chromene-2-carboxylate
CID 917052
ethyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate
CID 45257855

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-5-oxo-4-phenyl-1,4-dihydrochromeno[4,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(4-bromophenyl)-5-oxo-4-phenyl-1,4-dihydrochromeno[4,3-b]pyridine-3-carboxylate (CID 122232573) is ethyl 2-(4-bromophenyl)-5-oxo-4-phenyl-1,4-dihydrochromeno[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-5-oxo-4-phenyl-1,4-dihydrochromeno[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-5-oxo-4-phenyl-1,4-dihydrochromeno[4,3-b]pyridine-3-carboxylate is CCOC(=O)C1=C(c2ccc(Br)cc2)Nc2c(c(=O)oc3ccccc23)C1c1ccccc1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-5-oxo-4-phenyl-1,4-dihydrochromeno[4,3-b]pyridine-3-carboxylate?
The InChIKey is FPCHHPDZDVSTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrNO4/c1-2-32-26(30)22-21(16-8-4-3-5-9-16)23-25(19-10-6-7-11-20(19)33-27(23)31)29-24(22)17-12-14-18(28)15-13-17/h3-15,21,29H,2H2,1H3.
What are the key properties of ethyl 2-(4-bromophenyl)-5-oxo-4-phenyl-1,4-dihydrochromeno[4,3-b]pyridine-3-carboxylate?
ethyl 2-(4-bromophenyl)-5-oxo-4-phenyl-1,4-dihydrochromeno[4,3-b]pyridine-3-carboxylate has a molecular weight of 502.36 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-5-oxo-4-phenyl-1,4-dihydrochromeno[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 122232573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).