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

C32H26Br4N2O2 — CID 141406180

IUPACethyl 4-(4-bromoanilino)-1,2,6-tris(4-bromophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(Br)cc2)CC(c2ccc(Br)cc2)N(c2ccc(Br)cc2)C1c1ccc(Br)cc1
InChIInChI=1S/C32H26Br4N2O2/c1-2-40-32(39)30-28(37-26-15-11-24(35)12-16-26)19-29(20-3-7-22(33)8-4-20)38(27-17-13-25(36)14-18-27)31(30)21-5-9-23(34)10-6-21/h3-18,29,31,37H,2,19H2,1H3
InChIKeyHRXGLYUTFINSGE-UHFFFAOYSA-N
MW790.19 g/mol
LogP10.36
Rot. Bonds7

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

ethyl 4-(4-bromoanilino)-1,2,6-tris(4-bromophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 141406180) has the molecular formula C32H26Br4N2O2 and a molecular weight of 790.19 g/mol. Its IUPAC name is ethyl 4-(4-bromoanilino)-1,2,6-tris(4-bromophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromoanilino)-1,2,6-tris(4-bromophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID141406180
Molecular FormulaC32H26Br4N2O2
Molecular Weight790.19 g/mol
Exact Mass785.87
IUPAC Nameethyl 4-(4-bromoanilino)-1,2,6-tris(4-bromophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(Br)cc2)CC(c2ccc(Br)cc2)N(c2ccc(Br)cc2)C1c1ccc(Br)cc1
InChIInChI=1S/C32H26Br4N2O2/c1-2-40-32(39)30-28(37-26-15-11-24(35)12-16-26)19-29(20-3-7-22(33)8-4-20)38(27-17-13-25(36)14-18-27)31(30)21-5-9-23(34)10-6-21/h3-18,29,31,37H,2,19H2,1H3
InChIKeyHRXGLYUTFINSGE-UHFFFAOYSA-N
XLogP10.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.19
LogP ≤ 510.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(4-bromoanilino)-1,2,6-tris(4-bromophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromoanilino)-1,2,6-tris(4-bromophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(4-bromoanilino)-1,2,6-tris(4-bromophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (CID 141406180) is ethyl 4-(4-bromoanilino)-1,2,6-tris(4-bromophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromoanilino)-1,2,6-tris(4-bromophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-bromoanilino)-1,2,6-tris(4-bromophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(Nc2ccc(Br)cc2)CC(c2ccc(Br)cc2)N(c2ccc(Br)cc2)C1c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-(4-bromoanilino)-1,2,6-tris(4-bromophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is HRXGLYUTFINSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26Br4N2O2/c1-2-40-32(39)30-28(37-26-15-11-24(35)12-16-26)19-29(20-3-7-22(33)8-4-20)38(27-17-13-25(36)14-18-27)31(30)21-5-9-23(34)10-6-21/h3-18,29,31,37H,2,19H2,1H3.
What are the key properties of ethyl 4-(4-bromoanilino)-1,2,6-tris(4-bromophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 4-(4-bromoanilino)-1,2,6-tris(4-bromophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 790.19 g/mol, XLogP of 10.36, 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)-1,2,6-tris(4-bromophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 141406180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).