bis(4-phenylbutyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C38H41N3O4 — CID 11204210

IUPACbis(4-phenylbutyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCCCc2ccccc2)C(c2cnc(-c3ccccc3)[nH]2)C(C(=O)OCCCCc2ccccc2)=C(C)N1
InChIInChI=1S/C38H41N3O4/c1-27-33(37(42)44-24-14-12-20-29-16-6-3-7-17-29)35(32-26-39-36(41-32)31-22-10-5-11-23-31)34(28(2)40-27)38(43)45-25-15-13-21-30-18-8-4-9-19-30/h3-11,16-19,22-23,26,35,40H,12-15,20-21,24-25H2,1-2H3,(H,39,41)
InChIKeyUQTSTDLUXBXLFY-UHFFFAOYSA-N
MW603.76 g/mol
LogP7.44
Rot. Bonds14

About bis(4-phenylbutyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate

bis(4-phenylbutyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11204210) has the molecular formula C38H41N3O4 and a molecular weight of 603.76 g/mol. Its IUPAC name is bis(4-phenylbutyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(4-phenylbutyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID11204210
Molecular FormulaC38H41N3O4
Molecular Weight603.76 g/mol
Exact Mass603.31
IUPAC Namebis(4-phenylbutyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCCCc2ccccc2)C(c2cnc(-c3ccccc3)[nH]2)C(C(=O)OCCCCc2ccccc2)=C(C)N1
InChIInChI=1S/C38H41N3O4/c1-27-33(37(42)44-24-14-12-20-29-16-6-3-7-17-29)35(32-26-39-36(41-32)31-22-10-5-11-23-31)34(28(2)40-27)38(43)45-25-15-13-21-30-18-8-4-9-19-30/h3-11,16-19,22-23,26,35,40H,12-15,20-21,24-25H2,1-2H3,(H,39,41)
InChIKeyUQTSTDLUXBXLFY-UHFFFAOYSA-N
XLogP7.44
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(3-phenylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11330630
bis(3-cyclopentylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11168962
5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11442124
3-phenylpropyl 2,6-dimethyl-5-(methylcarbamoyl)-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834154
bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-(1-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67694112
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
3-O-methyl 5-O-(2-phenylethyl) 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11503173
3-phenylpropyl 4-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 54486898
bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67694201
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
methanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834166

Frequently Asked Questions

What is the IUPAC name of bis(4-phenylbutyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(4-phenylbutyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 11204210) is bis(4-phenylbutyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(4-phenylbutyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(4-phenylbutyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCCCc2ccccc2)C(c2cnc(-c3ccccc3)[nH]2)C(C(=O)OCCCCc2ccccc2)=C(C)N1.
What is the InChIKey of bis(4-phenylbutyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UQTSTDLUXBXLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O4/c1-27-33(37(42)44-24-14-12-20-29-16-6-3-7-17-29)35(32-26-39-36(41-32)31-22-10-5-11-23-31)34(28(2)40-27)38(43)45-25-15-13-21-30-18-8-4-9-19-30/h3-11,16-19,22-23,26,35,40H,12-15,20-21,24-25H2,1-2H3,(H,39,41).
What are the key properties of bis(4-phenylbutyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
bis(4-phenylbutyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 603.76 g/mol, XLogP of 7.44, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-phenylbutyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11204210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).