(1E,6E)-1-cyclopenta-1,3-dien-1-yl-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione

C25H23NO4 — CID 159667948

IUPAC(1E,6E)-1-cyclopenta-1,3-dien-1-yl-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCOc1cc(OCc2ccccn2)ccc1/C=C/C(=O)CC(=O)/C=C/C1=CC=CC1
InChIInChI=1S/C25H23NO4/c1-29-25-17-24(30-18-21-8-4-5-15-26-21)14-11-20(25)10-13-23(28)16-22(27)12-9-19-6-2-3-7-19/h2-6,8-15,17H,7,16,18H2,1H3/b12-9+,13-10+
InChIKeyMTQQEGLCUMKZNY-JOWSBRCASA-N
MW401.46 g/mol
LogP4.65
Rot. Bonds10

About (1E,6E)-1-cyclopenta-1,3-dien-1-yl-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione

(1E,6E)-1-cyclopenta-1,3-dien-1-yl-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 159667948) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is (1E,6E)-1-cyclopenta-1,3-dien-1-yl-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-cyclopenta-1,3-dien-1-yl-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
PubChem CID159667948
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name(1E,6E)-1-cyclopenta-1,3-dien-1-yl-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCOc1cc(OCc2ccccn2)ccc1/C=C/C(=O)CC(=O)/C=C/C1=CC=CC1
InChIInChI=1S/C25H23NO4/c1-29-25-17-24(30-18-21-8-4-5-15-26-21)14-11-20(25)10-13-23(28)16-22(27)12-9-19-6-2-3-7-19/h2-6,8-15,17H,7,16,18H2,1H3/b12-9+,13-10+
InChIKeyMTQQEGLCUMKZNY-JOWSBRCASA-N
XLogP4.65
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.65
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-(1H-indol-5-yl)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718875
(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-[[4-[(1E,6E)-3,5-dimethylidene-7-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-3-methoxyphenoxy]methyl]pyridine
CID 145263997
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione
CID 123681506
1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
CID 142718843
1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylindol-6-yl)hepta-1,6-diene-3,5-dione
CID 123650911
(E)-3-(2,4-dimethoxyphenyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 108770775
2-ethyl-5-(pyridin-2-ylmethoxy)indazole-3-carboxylic acid
CID 170357752
2-[(3,4,5-trimethoxyphenoxy)methyl]pyridine
CID 121304269
N-[6-(pyridin-2-ylmethoxy)naphthalen-2-yl]acetamide
CID 23356926

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-cyclopenta-1,3-dien-1-yl-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of (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) is (1E,6E)-1-cyclopenta-1,3-dien-1-yl-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-cyclopenta-1,3-dien-1-yl-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-cyclopenta-1,3-dien-1-yl-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione is COc1cc(OCc2ccccn2)ccc1/C=C/C(=O)CC(=O)/C=C/C1=CC=CC1.
What is the InChIKey of (1E,6E)-1-cyclopenta-1,3-dien-1-yl-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is MTQQEGLCUMKZNY-JOWSBRCASA-N. The full InChI is InChI=1S/C25H23NO4/c1-29-25-17-24(30-18-21-8-4-5-15-26-21)14-11-20(25)10-13-23(28)16-22(27)12-9-19-6-2-3-7-19/h2-6,8-15,17H,7,16,18H2,1H3/b12-9+,13-10+.
What are the key properties of (1E,6E)-1-cyclopenta-1,3-dien-1-yl-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?
(1E,6E)-1-cyclopenta-1,3-dien-1-yl-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 401.46 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-cyclopenta-1,3-dien-1-yl-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 159667948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).