diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate

C28H23BrO4 — CID 135018432

IUPACdiethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(-c2ccc(Br)cc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C28H23BrO4/c1-3-32-27(30)25-23(18-10-6-5-7-11-18)21-12-8-9-13-22(21)24(26(25)28(31)33-4-2)19-14-16-20(29)17-15-19/h5-17H,3-4H2,1-2H3
InChIKeyWZHOCIIPHZKOJU-UHFFFAOYSA-N
MW503.39 g/mol
LogP7.29
Rot. Bonds6

About diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate

diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate (PubChem CID 135018432) has the molecular formula C28H23BrO4 and a molecular weight of 503.39 g/mol. Its IUPAC name is diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
PubChem CID135018432
Molecular FormulaC28H23BrO4
Molecular Weight503.39 g/mol
Exact Mass502.08
IUPAC Namediethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(-c2ccc(Br)cc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C28H23BrO4/c1-3-32-27(30)25-23(18-10-6-5-7-11-18)21-12-8-9-13-22(21)24(26(25)28(31)33-4-2)19-14-16-20(29)17-15-19/h5-17H,3-4H2,1-2H3
InChIKeyWZHOCIIPHZKOJU-UHFFFAOYSA-N
XLogP7.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.39
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479
ethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate
CID 167448651
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 4-(4-bromophenyl)-1,2,6-trimethylindole-5-carboxylate
CID 23243976
diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate
CID 11525344
ethyl 4-(4-fluorophenyl)-2-methylquinoline-3-carboxylate
CID 11594733
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate
CID 132550879
ethyl 2-(4-bromophenyl)indolizine-1-carboxylate
CID 2763725
diethyl 1,5-dimethyl-3-phenylpyrrole-2,4-dicarboxylate
CID 66570713

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate?
The IUPAC name of diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate (CID 135018432) is diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate?
The canonical SMILES for diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c(-c2ccc(Br)cc2)c2ccccc2c1-c1ccccc1.
What is the InChIKey of diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate?
The InChIKey is WZHOCIIPHZKOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrO4/c1-3-32-27(30)25-23(18-10-6-5-7-11-18)21-12-8-9-13-22(21)24(26(25)28(31)33-4-2)19-14-16-20(29)17-15-19/h5-17H,3-4H2,1-2H3.
What are the key properties of diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate?
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate has a molecular weight of 503.39 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate is sourced from PubChem (CID 135018432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).