1-[2-(3-cycloheptyloxy-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid

C25H29NO6 — CID 151225203

IUPAC1-[2-(3-cycloheptyloxy-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)CC(C(=O)O)=C(C)N1c1ccccc1C=CC(=O)OC1CCCCCC1
InChIInChI=1S/C25H29NO6/c1-16-20(24(28)29)15-21(25(30)31)17(2)26(16)22-12-8-7-9-18(22)13-14-23(27)32-19-10-5-3-4-6-11-19/h7-9,12-14,19H,3-6,10-11,15H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyNNCTUNXYEVCJEQ-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.89
Rot. Bonds6

About 1-[2-(3-cycloheptyloxy-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid

1-[2-(3-cycloheptyloxy-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 151225203) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 1-[2-(3-cycloheptyloxy-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-(3-cycloheptyloxy-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid
PubChem CID151225203
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name1-[2-(3-cycloheptyloxy-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)CC(C(=O)O)=C(C)N1c1ccccc1C=CC(=O)OC1CCCCCC1
InChIInChI=1S/C25H29NO6/c1-16-20(24(28)29)15-21(25(30)31)17(2)26(16)22-12-8-7-9-18(22)13-14-23(27)32-19-10-5-3-4-6-11-19/h7-9,12-14,19H,3-6,10-11,15H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyNNCTUNXYEVCJEQ-UHFFFAOYSA-N
XLogP4.89
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(3-cycloheptyloxy-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid with MolForge

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Related Compounds

4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19811908
cyclohexyl (E)-3-(2-methylsulfinylphenyl)prop-2-enoate
CID 102221027
methyl 3-(2-piperidin-1-ylphenyl)prop-2-enoate
CID 169479575
(E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid
CID 29019087
cyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 75413597
cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 60599243
(E)-3-(2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 29017962
(1-formylpiperidin-4-yl) (E)-3-phenylprop-2-enoate
CID 75443536
cyclohexyl (Z)-3-(2-methylanilino)prop-2-enoate
CID 71733812
methyl (E)-3-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enoate
CID 67492674
dicyclohexyl (Z)-but-2-enedioate;hexanedioic acid
CID 174921370
cyclohexyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 52540229

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-cycloheptyloxy-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1-[2-(3-cycloheptyloxy-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid (CID 151225203) is 1-[2-(3-cycloheptyloxy-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1-[2-(3-cycloheptyloxy-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1-[2-(3-cycloheptyloxy-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)CC(C(=O)O)=C(C)N1c1ccccc1C=CC(=O)OC1CCCCCC1.
What is the InChIKey of 1-[2-(3-cycloheptyloxy-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is NNCTUNXYEVCJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c1-16-20(24(28)29)15-21(25(30)31)17(2)26(16)22-12-8-7-9-18(22)13-14-23(27)32-19-10-5-3-4-6-11-19/h7-9,12-14,19H,3-6,10-11,15H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 1-[2-(3-cycloheptyloxy-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid?
1-[2-(3-cycloheptyloxy-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 439.51 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-cycloheptyloxy-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 151225203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).