1-(3,7-dimethylnaphthalen-1-yl)-5-methoxycarbonyl-4H-pyridine-3-carboxylic acid

C20H19NO4 — CID 70489903

IUPAC1-(3,7-dimethylnaphthalen-1-yl)-5-methoxycarbonyl-4H-pyridine-3-carboxylic acid
SMILESCOC(=O)C1=CN(c2cc(C)cc3ccc(C)cc23)C=C(C(=O)O)C1
InChIInChI=1S/C20H19NO4/c1-12-4-5-14-6-13(2)8-18(17(14)7-12)21-10-15(19(22)23)9-16(11-21)20(24)25-3/h4-8,10-11H,9H2,1-3H3,(H,22,23)
InChIKeyNMWMFWFUKOKQKV-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.69
Rot. Bonds3

About 1-(3,7-dimethylnaphthalen-1-yl)-5-methoxycarbonyl-4H-pyridine-3-carboxylic acid

1-(3,7-dimethylnaphthalen-1-yl)-5-methoxycarbonyl-4H-pyridine-3-carboxylic acid (PubChem CID 70489903) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-(3,7-dimethylnaphthalen-1-yl)-5-methoxycarbonyl-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,7-dimethylnaphthalen-1-yl)-5-methoxycarbonyl-4H-pyridine-3-carboxylic acid
PubChem CID70489903
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name1-(3,7-dimethylnaphthalen-1-yl)-5-methoxycarbonyl-4H-pyridine-3-carboxylic acid
SMILESCOC(=O)C1=CN(c2cc(C)cc3ccc(C)cc23)C=C(C(=O)O)C1
InChIInChI=1S/C20H19NO4/c1-12-4-5-14-6-13(2)8-18(17(14)7-12)21-10-15(19(22)23)9-16(11-21)20(24)25-3/h4-8,10-11H,9H2,1-3H3,(H,22,23)
InChIKeyNMWMFWFUKOKQKV-UHFFFAOYSA-N
XLogP3.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethylnaphthalen-1-yl)-5-methoxycarbonyl-4H-pyridine-3-carboxylic acid?
The IUPAC name of 1-(3,7-dimethylnaphthalen-1-yl)-5-methoxycarbonyl-4H-pyridine-3-carboxylic acid (CID 70489903) is 1-(3,7-dimethylnaphthalen-1-yl)-5-methoxycarbonyl-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(3,7-dimethylnaphthalen-1-yl)-5-methoxycarbonyl-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-(3,7-dimethylnaphthalen-1-yl)-5-methoxycarbonyl-4H-pyridine-3-carboxylic acid is COC(=O)C1=CN(c2cc(C)cc3ccc(C)cc23)C=C(C(=O)O)C1.
What is the InChIKey of 1-(3,7-dimethylnaphthalen-1-yl)-5-methoxycarbonyl-4H-pyridine-3-carboxylic acid?
The InChIKey is NMWMFWFUKOKQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-12-4-5-14-6-13(2)8-18(17(14)7-12)21-10-15(19(22)23)9-16(11-21)20(24)25-3/h4-8,10-11H,9H2,1-3H3,(H,22,23).
What are the key properties of 1-(3,7-dimethylnaphthalen-1-yl)-5-methoxycarbonyl-4H-pyridine-3-carboxylic acid?
1-(3,7-dimethylnaphthalen-1-yl)-5-methoxycarbonyl-4H-pyridine-3-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethylnaphthalen-1-yl)-5-methoxycarbonyl-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 70489903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).