5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid

C27H30N2O7 — CID 172850916

IUPAC5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCOCCOC(=O)C1=C(C)NC(C)C(C/C=C/c2ccccc2)(C(=O)O)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H30N2O7/c1-18-23(25(30)36-17-16-35-3)24(21-11-13-22(14-12-21)29(33)34)27(26(31)32,19(2)28-18)15-7-10-20-8-5-4-6-9-20/h4-14,19,24,28H,15-17H2,1-3H3,(H,31,32)/b10-7+
InChIKeyYBCKFCSPQKSJQT-JXMROGBWSA-N
MW494.54 g/mol
LogP4.31
Rot. Bonds10

About 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid

5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 172850916) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID172850916
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCOCCOC(=O)C1=C(C)NC(C)C(C/C=C/c2ccccc2)(C(=O)O)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H30N2O7/c1-18-23(25(30)36-17-16-35-3)24(21-11-13-22(14-12-21)29(33)34)27(26(31)32,19(2)28-18)15-7-10-20-8-5-4-6-9-20/h4-14,19,24,28H,15-17H2,1-3H3,(H,31,32)/b10-7+
InChIKeyYBCKFCSPQKSJQT-JXMROGBWSA-N
XLogP4.31
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 155366648
3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-(4-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 155366636
bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70431999
(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 102121500
2-methoxyethyl (4S,4aR,8aR)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate
CID 125459096
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
3-phenylprop-2-enyl 5-carbonochloridoyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 154508484
5-ethyl-3-methoxycarbonyl-6-methyl-4-(4-nitrophenyl)-4,6-dihydro-1H-pyridazine-5-carboxylic acid
CID 70576165
2-methoxyethyl (4S)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7428409
3-O-methyl 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70427595
3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-[3-(hydroxyamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 146204538
5-O-[(E)-4-(4-cyanophenyl)but-3-enyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 6447855

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 172850916) is 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid is COCCOC(=O)C1=C(C)NC(C)C(C/C=C/c2ccccc2)(C(=O)O)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is YBCKFCSPQKSJQT-JXMROGBWSA-N. The full InChI is InChI=1S/C27H30N2O7/c1-18-23(25(30)36-17-16-35-3)24(21-11-13-22(14-12-21)29(33)34)27(26(31)32,19(2)28-18)15-7-10-20-8-5-4-6-9-20/h4-14,19,24,28H,15-17H2,1-3H3,(H,31,32)/b10-7+.
What are the key properties of 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid?
5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 494.54 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 172850916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).