ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

C32H28Br2N2O2 — CID 12574251

IUPACethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(Br)cc2)CC(c2ccccc2)N(c2ccc(Br)cc2)C1c1ccccc1
InChIInChI=1S/C32H28Br2N2O2/c1-2-38-32(37)30-28(35-26-17-13-24(33)14-18-26)21-29(22-9-5-3-6-10-22)36(27-19-15-25(34)16-20-27)31(30)23-11-7-4-8-12-23/h3-20,29,31,35H,2,21H2,1H3
InChIKeyYIKVYTBSZOQDIC-UHFFFAOYSA-N
MW632.40 g/mol
LogP8.83
Rot. Bonds7

About ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 12574251) has the molecular formula C32H28Br2N2O2 and a molecular weight of 632.40 g/mol. Its IUPAC name is ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID12574251
Molecular FormulaC32H28Br2N2O2
Molecular Weight632.40 g/mol
Exact Mass630.05
IUPAC Nameethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(Br)cc2)CC(c2ccccc2)N(c2ccc(Br)cc2)C1c1ccccc1
InChIInChI=1S/C32H28Br2N2O2/c1-2-38-32(37)30-28(35-26-17-13-24(33)14-18-26)21-29(22-9-5-3-6-10-22)36(27-19-15-25(34)16-20-27)31(30)23-11-7-4-8-12-23/h3-20,29,31,35H,2,21H2,1H3
InChIKeyYIKVYTBSZOQDIC-UHFFFAOYSA-N
XLogP8.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.40
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 12574251) is ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(Nc2ccc(Br)cc2)CC(c2ccccc2)N(c2ccc(Br)cc2)C1c1ccccc1.
What is the InChIKey of ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is YIKVYTBSZOQDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Br2N2O2/c1-2-38-32(37)30-28(35-26-17-13-24(33)14-18-26)21-29(22-9-5-3-6-10-22)36(27-19-15-25(34)16-20-27)31(30)23-11-7-4-8-12-23/h3-20,29,31,35H,2,21H2,1H3.
What are the key properties of ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 632.40 g/mol, XLogP of 8.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 12574251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).