(2E)-7-amino-2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one

C22H25NO4 — CID 143417472

IUPAC(2E)-7-amino-2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCCOc1c(C)cc(/C=C2\Cc3cc(OC)c(OC)c(N)c3C2=O)cc1C
InChIInChI=1S/C22H25NO4/c1-6-27-21-12(2)7-14(8-13(21)3)9-16-10-15-11-17(25-4)22(26-5)19(23)18(15)20(16)24/h7-9,11H,6,10,23H2,1-5H3/b16-9+
InChIKeyMKQMEUVNHDFAOF-CXUHLZMHSA-N
MW367.45 g/mol
LogP4.12
Rot. Bonds5

About (2E)-7-amino-2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one

(2E)-7-amino-2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one (PubChem CID 143417472) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2E)-7-amino-2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-7-amino-2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
PubChem CID143417472
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(2E)-7-amino-2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCCOc1c(C)cc(/C=C2\Cc3cc(OC)c(OC)c(N)c3C2=O)cc1C
InChIInChI=1S/C22H25NO4/c1-6-27-21-12(2)7-14(8-13(21)3)9-16-10-15-11-17(25-4)22(26-5)19(23)18(15)20(16)24/h7-9,11H,6,10,23H2,1-5H3/b16-9+
InChIKeyMKQMEUVNHDFAOF-CXUHLZMHSA-N
XLogP4.12
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-7-amino-2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
The IUPAC name of (2E)-7-amino-2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one (CID 143417472) is (2E)-7-amino-2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one.
What is the SMILES notation for (2E)-7-amino-2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
The canonical SMILES for (2E)-7-amino-2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one is CCOc1c(C)cc(/C=C2\Cc3cc(OC)c(OC)c(N)c3C2=O)cc1C.
What is the InChIKey of (2E)-7-amino-2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
The InChIKey is MKQMEUVNHDFAOF-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H25NO4/c1-6-27-21-12(2)7-14(8-13(21)3)9-16-10-15-11-17(25-4)22(26-5)19(23)18(15)20(16)24/h7-9,11H,6,10,23H2,1-5H3/b16-9+.
What are the key properties of (2E)-7-amino-2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
(2E)-7-amino-2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one has a molecular weight of 367.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-amino-2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one is sourced from PubChem (CID 143417472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).