1,2,6-trimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylic acid

C23H27NO6 — CID 67896338

IUPAC1,2,6-trimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2C=CC(=O)OC(C)(C)C)C(C(=O)O)=C(C)N1C
InChIInChI=1S/C23H27NO6/c1-13-18(21(26)27)20(19(22(28)29)14(2)24(13)6)16-10-8-7-9-15(16)11-12-17(25)30-23(3,4)5/h7-12,20H,1-6H3,(H,26,27)(H,28,29)
InChIKeyYOOURMJRHUGKKH-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.79
Rot. Bonds5

About 1,2,6-trimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylic acid

1,2,6-trimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 67896338) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1,2,6-trimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1,2,6-trimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylic acid
PubChem CID67896338
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name1,2,6-trimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2C=CC(=O)OC(C)(C)C)C(C(=O)O)=C(C)N1C
InChIInChI=1S/C23H27NO6/c1-13-18(21(26)27)20(19(22(28)29)14(2)24(13)6)16-10-8-7-9-15(16)11-12-17(25)30-23(3,4)5/h7-12,20H,1-6H3,(H,26,27)(H,28,29)
InChIKeyYOOURMJRHUGKKH-UHFFFAOYSA-N
XLogP3.79
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,6-trimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1,2,6-trimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylic acid (CID 67896338) is 1,2,6-trimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1,2,6-trimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1,2,6-trimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccccc2C=CC(=O)OC(C)(C)C)C(C(=O)O)=C(C)N1C.
What is the InChIKey of 1,2,6-trimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is YOOURMJRHUGKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-13-18(21(26)27)20(19(22(28)29)14(2)24(13)6)16-10-8-7-9-15(16)11-12-17(25)30-23(3,4)5/h7-12,20H,1-6H3,(H,26,27)(H,28,29).
What are the key properties of 1,2,6-trimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylic acid?
1,2,6-trimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 413.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6-trimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 67896338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).