1-[3-(4-hydroxyphenyl)prop-2-ynyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid

C25H22N2O7 — CID 67944176

IUPAC1-[3-(4-hydroxyphenyl)prop-2-ynyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)N(CC#Cc2ccc(O)cc2)C(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H22N2O7/c1-15-21(24(29)30)23(18-7-4-8-19(14-18)27(32)33)22(25(31)34-3)16(2)26(15)13-5-6-17-9-11-20(28)12-10-17/h4,7-12,14,23,28H,13H2,1-3H3,(H,29,30)
InChIKeyWPVIXBOKDVEYBP-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.56
Rot. Bonds5

About 1-[3-(4-hydroxyphenyl)prop-2-ynyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid

1-[3-(4-hydroxyphenyl)prop-2-ynyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid (PubChem CID 67944176) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is 1-[3-(4-hydroxyphenyl)prop-2-ynyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-hydroxyphenyl)prop-2-ynyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
PubChem CID67944176
Molecular FormulaC25H22N2O7
Molecular Weight462.46 g/mol
Exact Mass462.14
IUPAC Name1-[3-(4-hydroxyphenyl)prop-2-ynyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)N(CC#Cc2ccc(O)cc2)C(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H22N2O7/c1-15-21(24(29)30)23(18-7-4-8-19(14-18)27(32)33)22(25(31)34-3)16(2)26(15)13-5-6-17-9-11-20(28)12-10-17/h4,7-12,14,23,28H,13H2,1-3H3,(H,29,30)
InChIKeyWPVIXBOKDVEYBP-UHFFFAOYSA-N
XLogP3.56
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(4R)-1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602969
1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602968
5-[3-(4-hydroxyphenyl)prop-2-ynoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 67913029
(4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid
CID 15004130
1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 69426872
2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid
CID 67937597
bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 11828072
5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 54430113
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate
CID 12529081
5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70054780
1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid
CID 54307049

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-hydroxyphenyl)prop-2-ynyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[3-(4-hydroxyphenyl)prop-2-ynyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid (CID 67944176) is 1-[3-(4-hydroxyphenyl)prop-2-ynyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-hydroxyphenyl)prop-2-ynyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-hydroxyphenyl)prop-2-ynyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid is COC(=O)C1=C(C)N(CC#Cc2ccc(O)cc2)C(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-(4-hydroxyphenyl)prop-2-ynyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid?
The InChIKey is WPVIXBOKDVEYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-15-21(24(29)30)23(18-7-4-8-19(14-18)27(32)33)22(25(31)34-3)16(2)26(15)13-5-6-17-9-11-20(28)12-10-17/h4,7-12,14,23,28H,13H2,1-3H3,(H,29,30).
What are the key properties of 1-[3-(4-hydroxyphenyl)prop-2-ynyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid?
1-[3-(4-hydroxyphenyl)prop-2-ynyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid has a molecular weight of 462.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-hydroxyphenyl)prop-2-ynyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67944176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).