ethyl 2-(3-bromo-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-5-(2-oxoethyl)-1,4-dihydropyridine-3-carboxylate

C26H27BrN2O5 — CID 88519368

IUPACethyl 2-(3-bromo-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-5-(2-oxoethyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CCC(Br)c2ccccc2)NC(C)=C(CC=O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H27BrN2O5/c1-3-34-26(31)25-23(13-12-22(27)18-8-5-4-6-9-18)28-17(2)21(14-15-30)24(25)19-10-7-11-20(16-19)29(32)33/h4-11,15-16,22,24,28H,3,12-14H2,1-2H3
InChIKeyNQMTTWMBBQEVDH-UHFFFAOYSA-N
MW527.42 g/mol
LogP5.88
Rot. Bonds10

About ethyl 2-(3-bromo-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-5-(2-oxoethyl)-1,4-dihydropyridine-3-carboxylate

ethyl 2-(3-bromo-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-5-(2-oxoethyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 88519368) has the molecular formula C26H27BrN2O5 and a molecular weight of 527.42 g/mol. Its IUPAC name is ethyl 2-(3-bromo-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-5-(2-oxoethyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-5-(2-oxoethyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID88519368
Molecular FormulaC26H27BrN2O5
Molecular Weight527.42 g/mol
Exact Mass526.11
IUPAC Nameethyl 2-(3-bromo-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-5-(2-oxoethyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CCC(Br)c2ccccc2)NC(C)=C(CC=O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H27BrN2O5/c1-3-34-26(31)25-23(13-12-22(27)18-8-5-4-6-9-18)28-17(2)21(14-15-30)24(25)19-10-7-11-20(16-19)29(32)33/h4-11,15-16,22,24,28H,3,12-14H2,1-2H3
InChIKeyNQMTTWMBBQEVDH-UHFFFAOYSA-N
XLogP5.88
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-(3-bromo-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-5-(2-oxoethyl)-1,4-dihydropyridine-3-carboxylate 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-(3-chloro-3-phenylpropyl)-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 19980516
3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980432
3-O-ethyl 5-O-methyl 2-(3-acetyloxy-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980443
5-O-ethyl 3-O-methyl 2-methyl-6-[3-(4-nitrobenzoyl)oxy-3-phenylpropyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980525
3-O-ethyl 5-O-methyl 2-(3-bromo-3-phenylpropyl)-4-(3-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980440
3-O-ethyl 5-O-methyl 2-(3-hydroxy-3-phenylprop-2-enyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70384953
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 98392056
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
ethyl 5-carboxyoxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70482602
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70103008

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-5-(2-oxoethyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 2-(3-bromo-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-5-(2-oxoethyl)-1,4-dihydropyridine-3-carboxylate (CID 88519368) is ethyl 2-(3-bromo-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-5-(2-oxoethyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromo-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-5-(2-oxoethyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(3-bromo-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-5-(2-oxoethyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(CCC(Br)c2ccccc2)NC(C)=C(CC=O)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(3-bromo-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-5-(2-oxoethyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is NQMTTWMBBQEVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O5/c1-3-34-26(31)25-23(13-12-22(27)18-8-5-4-6-9-18)28-17(2)21(14-15-30)24(25)19-10-7-11-20(16-19)29(32)33/h4-11,15-16,22,24,28H,3,12-14H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-5-(2-oxoethyl)-1,4-dihydropyridine-3-carboxylate?
ethyl 2-(3-bromo-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-5-(2-oxoethyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 527.42 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-5-(2-oxoethyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 88519368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).