5-[3-(4-hydroxyphenyl)prop-2-ynoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

C24H20N2O7 — CID 67913029

About 5-[3-(4-hydroxyphenyl)prop-2-ynoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

5-[3-(4-hydroxyphenyl)prop-2-ynoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 67913029) has the molecular formula C24H20N2O7 and a molecular weight of 448.43 g/mol. Its IUPAC name is 5-[3-(4-hydroxyphenyl)prop-2-ynoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-(4-hydroxyphenyl)prop-2-ynoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 67913029
• Molecular Formula: C24H20N2O7
• Molecular Weight: 448.43 g/mol
• Exact Mass: 448.13
• IUPAC Name: 5-[3-(4-hydroxyphenyl)prop-2-ynoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC#Cc2ccc(O)cc2)=C(C)N1
• InChI: InChI=1S/C24H20N2O7/c1-14-20(23(28)29)22(17-6-3-7-18(13-17)26(31)32)21(15(2)25-14)24(30)33-12-4-5-16-8-10-19(27)11-9-16/h3,6-11,13,22,25,27H,12H2,1-2H3,(H,28,29)
• InChIKey: QRAYJGDFQFORCN-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 139.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.43
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-hydroxyphenyl)prop-2-ynoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 5-[3-(4-hydroxyphenyl)prop-2-ynoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (CID 67913029) is 5-[3-(4-hydroxyphenyl)prop-2-ynoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 5-[3-(4-hydroxyphenyl)prop-2-ynoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 5-[3-(4-hydroxyphenyl)prop-2-ynoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC#Cc2ccc(O)cc2)=C(C)N1.

What is the InChIKey of 5-[3-(4-hydroxyphenyl)prop-2-ynoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The InChIKey is QRAYJGDFQFORCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O7/c1-14-20(23(28)29)22(17-6-3-7-18(13-17)26(31)32)21(15(2)25-14)24(30)33-12-4-5-16-8-10-19(27)11-9-16/h3,6-11,13,22,25,27H,12H2,1-2H3,(H,28,29).

What are the key properties of 5-[3-(4-hydroxyphenyl)prop-2-ynoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

5-[3-(4-hydroxyphenyl)prop-2-ynoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 448.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-hydroxyphenyl)prop-2-ynoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 67913029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).