dimethyl 4-(4-methoxycarbonylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C17H17NO6 — CID 607320

IUPACdimethyl 4-(4-methoxycarbonylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CNC=C(C(=O)OC)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H17NO6/c1-22-15(19)11-6-4-10(5-7-11)14-12(16(20)23-2)8-18-9-13(14)17(21)24-3/h4-9,14,18H,1-3H3
InChIKeyMQKIFFMJLNMAJG-UHFFFAOYSA-N
MW331.32 g/mol
LogP1.27
Rot. Bonds4

About dimethyl 4-(4-methoxycarbonylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(4-methoxycarbonylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 607320) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is dimethyl 4-(4-methoxycarbonylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-methoxycarbonylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID607320
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Namedimethyl 4-(4-methoxycarbonylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CNC=C(C(=O)OC)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H17NO6/c1-22-15(19)11-6-4-10(5-7-11)14-12(16(20)23-2)8-18-9-13(14)17(21)24-3/h4-9,14,18H,1-3H3
InChIKeyMQKIFFMJLNMAJG-UHFFFAOYSA-N
XLogP1.27
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Diethyl 4-[4-(methoxycarbonyl)phenyl]-1,2,6-trimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1043709
4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylic acid dimethyl ester
CID 1087398
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(4-(methoxycarbonyl)phenyl)-2,6-dimethyl-, dimethyl ester
CID 984677
Methyl 4-(piperidin-4-yl)benzoate hydrochloride
CID 42614593
Dimethyl 1-cyclopropyl-4-[4-(methoxycarbonyl)phenyl]-1,4-dihydro-3,5-pyridinedicarboxylate
CID 616871
Diallyl 4-[4-(methoxycarbonyl)phenyl]-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 2891605
Dimethyl 4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 714682
Dimethyl 4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 703903
Dimethyl 4-(4-ethylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 607370
Isopropylcaine hydrochloride
CID 36747
Methyl 4-((piperidin-4-yl)methyl)benzoate hydrochloride
CID 18538698
Tert-butyl 4-(piperidin-4-yl)benzoate
CID 162482352

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-methoxycarbonylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(4-methoxycarbonylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 607320) is dimethyl 4-(4-methoxycarbonylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-methoxycarbonylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-methoxycarbonylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=CNC=C(C(=O)OC)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of dimethyl 4-(4-methoxycarbonylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is MQKIFFMJLNMAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-22-15(19)11-6-4-10(5-7-11)14-12(16(20)23-2)8-18-9-13(14)17(21)24-3/h4-9,14,18H,1-3H3.
What are the key properties of dimethyl 4-(4-methoxycarbonylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(4-methoxycarbonylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 331.32 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-methoxycarbonylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 607320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).