3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C27H31Cl2NO3 — CID 54486898

IUPAC3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOCCCC1=C(C)NC(C)=C(C(=O)OCCCc2ccccc2)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C27H31Cl2NO3/c1-18-21(14-9-16-32-3)25(22-13-7-15-23(28)26(22)29)24(19(2)30-18)27(31)33-17-8-12-20-10-5-4-6-11-20/h4-7,10-11,13,15,25,30H,8-9,12,14,16-17H2,1-3H3
InChIKeyXSYIHLBVLDAQJW-UHFFFAOYSA-N
MW488.46 g/mol
LogP6.83
Rot. Bonds10

About 3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 54486898) has the molecular formula C27H31Cl2NO3 and a molecular weight of 488.46 g/mol. Its IUPAC name is 3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID54486898
Molecular FormulaC27H31Cl2NO3
Molecular Weight488.46 g/mol
Exact Mass487.17
IUPAC Name3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOCCCC1=C(C)NC(C)=C(C(=O)OCCCc2ccccc2)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C27H31Cl2NO3/c1-18-21(14-9-16-32-3)25(22-13-7-15-23(28)26(22)29)24(19(2)30-18)27(31)33-17-8-12-20-10-5-4-6-11-20/h4-7,10-11,13,15,25,30H,8-9,12,14,16-17H2,1-3H3
InChIKeyXSYIHLBVLDAQJW-UHFFFAOYSA-N
XLogP6.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dichlorophenyl)-5-[2-(4-methoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 141332494
dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 141441215
2-methoxyethyl (4S)-4-(2,3-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7323913
2-methoxyethyl (4R)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989358
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
3-O-methyl 5-O-(2-methylprop-2-enyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70082073
5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 66809656
3-phenylpropyl 2,6-dimethyl-5-(methylcarbamoyl)-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834154
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine
CID 19026228
3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-(3-nitrooxypropyl) 2-amino-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10100001
5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19871260

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 54486898) is 3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is COCCCC1=C(C)NC(C)=C(C(=O)OCCCc2ccccc2)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is XSYIHLBVLDAQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2NO3/c1-18-21(14-9-16-32-3)25(22-13-7-15-23(28)26(22)29)24(19(2)30-18)27(31)33-17-8-12-20-10-5-4-6-11-20/h4-7,10-11,13,15,25,30H,8-9,12,14,16-17H2,1-3H3.
What are the key properties of 3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 488.46 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 54486898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).