1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione

C25H24N2O3 — CID 123681506

IUPAC1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione
SMILESCc1cc(OCc2ccccn2)ccc1C=CC(=O)CC(=O)C=Cc1cccn1C
InChIInChI=1S/C25H24N2O3/c1-19-16-25(30-18-21-6-3-4-14-26-21)13-9-20(19)8-11-23(28)17-24(29)12-10-22-7-5-15-27(22)2/h3-16H,17-18H2,1-2H3
InChIKeyCQGJFUQLNQPOOT-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.56
Rot. Bonds9

About 1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione

1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione (PubChem CID 123681506) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione
PubChem CID123681506
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione
SMILESCc1cc(OCc2ccccn2)ccc1C=CC(=O)CC(=O)C=Cc1cccn1C
InChIInChI=1S/C25H24N2O3/c1-19-16-25(30-18-21-6-3-4-14-26-21)13-9-20(19)8-11-23(28)17-24(29)12-10-22-7-5-15-27(22)2/h3-16H,17-18H2,1-2H3
InChIKeyCQGJFUQLNQPOOT-UHFFFAOYSA-N
XLogP4.56
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718830
1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylindol-6-yl)hepta-1,6-diene-3,5-dione
CID 123650911
2-[[4-[(1E,6E)-3,5-dimethylidene-7-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-3-methoxyphenoxy]methyl]pyridine
CID 145263997
methanol;(1E,6E)-1-(2-methylpyrazol-3-yl)-7-[4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 160761825
(1E,6E)-1-cyclopenta-1,3-dien-1-yl-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 159667948
(E)-5-hydroxy-1-(1-methylpyrrol-2-yl)-7-[3-(2-pyridin-2-ylethoxy)phenyl]hept-1-en-3-one
CID 155000784
1-(1H-indol-5-yl)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718875
1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
CID 142718843
(1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one
CID 126635711
2-ethyl-5-(pyridin-2-ylmethoxy)indazole-3-carboxylic acid
CID 170357752
[4-(pyridin-2-ylmethoxy)phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate
CID 167814876
N-[6-(pyridin-2-ylmethoxy)naphthalen-2-yl]acetamide
CID 23356926

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione (CID 123681506) is 1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione is Cc1cc(OCc2ccccn2)ccc1C=CC(=O)CC(=O)C=Cc1cccn1C.
What is the InChIKey of 1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione?
The InChIKey is CQGJFUQLNQPOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-19-16-25(30-18-21-6-3-4-14-26-21)13-9-20(19)8-11-23(28)17-24(29)12-10-22-7-5-15-27(22)2/h3-16H,17-18H2,1-2H3.
What are the key properties of 1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione?
1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione has a molecular weight of 400.48 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 123681506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).