(2Z)-2-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one

C25H26N2O4 — CID 71708162

IUPAC(2Z)-2-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(OCCn3nc(C)cc3C)cc1)C2
InChIInChI=1S/C25H26N2O4/c1-16-11-17(2)27(26-16)9-10-31-21-7-5-18(6-8-21)12-20-13-19-14-23(29-3)24(30-4)15-22(19)25(20)28/h5-8,11-12,14-15H,9-10,13H2,1-4H3/b20-12-
InChIKeyLXBSCVNDVJYUPL-NDENLUEZSA-N
MW418.49 g/mol
LogP4.42
Rot. Bonds7

About (2Z)-2-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one

(2Z)-2-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one (PubChem CID 71708162) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2Z)-2-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-2-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one
PubChem CID71708162
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(2Z)-2-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(OCCn3nc(C)cc3C)cc1)C2
InChIInChI=1S/C25H26N2O4/c1-16-11-17(2)27(26-16)9-10-31-21-7-5-18(6-8-21)12-20-13-19-14-23(29-3)24(30-4)15-22(19)25(20)28/h5-8,11-12,14-15H,9-10,13H2,1-4H3/b20-12-
InChIKeyLXBSCVNDVJYUPL-NDENLUEZSA-N
XLogP4.42
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 53395132
(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 11652068
(2Z)-5-methoxy-6-(2-piperidin-1-ylethoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 70696561
(2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one
CID 71705478
(2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one
CID 138858216
(2Z)-5-methoxy-6-(4-piperidin-1-ylbutoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 70684009
(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 71754473
(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 5469772
(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid
CID 87200671
6-hydroxy-2-[(4-methoxyphenyl)methylidene]-3H-inden-1-one
CID 174901660
2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 54264295
(2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 58855563

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
The IUPAC name of (2Z)-2-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one (CID 71708162) is (2Z)-2-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one.
What is the SMILES notation for (2Z)-2-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
The canonical SMILES for (2Z)-2-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one is COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(OCCn3nc(C)cc3C)cc1)C2.
What is the InChIKey of (2Z)-2-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
The InChIKey is LXBSCVNDVJYUPL-NDENLUEZSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-16-11-17(2)27(26-16)9-10-31-21-7-5-18(6-8-21)12-20-13-19-14-23(29-3)24(30-4)15-22(19)25(20)28/h5-8,11-12,14-15H,9-10,13H2,1-4H3/b20-12-.
What are the key properties of (2Z)-2-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
(2Z)-2-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one has a molecular weight of 418.49 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one is sourced from PubChem (CID 71708162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).