(2E)-6-(3,7-dimethyloctylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one

C27H35NO3 — CID 162648797

IUPAC(2E)-6-(3,7-dimethyloctylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one
SMILESCOc1cc(/C=C2\Cc3ccc(NCCC(C)CCCC(C)C)cc3C2=O)ccc1O
InChIInChI=1S/C27H35NO3/c1-18(2)6-5-7-19(3)12-13-28-23-10-9-21-16-22(27(30)24(21)17-23)14-20-8-11-25(29)26(15-20)31-4/h8-11,14-15,17-19,28-29H,5-7,12-13,16H2,1-4H3/b22-14+
InChIKeyQKBQYZIQTJMIOV-HYARGMPZSA-N
MW421.58 g/mol
LogP6.49
Rot. Bonds10

About (2E)-6-(3,7-dimethyloctylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one

(2E)-6-(3,7-dimethyloctylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one (PubChem CID 162648797) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is (2E)-6-(3,7-dimethyloctylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-6-(3,7-dimethyloctylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one
PubChem CID162648797
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name(2E)-6-(3,7-dimethyloctylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one
SMILESCOc1cc(/C=C2\Cc3ccc(NCCC(C)CCCC(C)C)cc3C2=O)ccc1O
InChIInChI=1S/C27H35NO3/c1-18(2)6-5-7-19(3)12-13-28-23-10-9-21-16-22(27(30)24(21)17-23)14-20-8-11-25(29)26(15-20)31-4/h8-11,14-15,17-19,28-29H,5-7,12-13,16H2,1-4H3/b22-14+
InChIKeyQKBQYZIQTJMIOV-HYARGMPZSA-N
XLogP6.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-(3,7-dimethyloctylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-6-(3,7-dimethyloctylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one (CID 162648797) is (2E)-6-(3,7-dimethyloctylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-6-(3,7-dimethyloctylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-6-(3,7-dimethyloctylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one is COc1cc(/C=C2\Cc3ccc(NCCC(C)CCCC(C)C)cc3C2=O)ccc1O.
What is the InChIKey of (2E)-6-(3,7-dimethyloctylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one?
The InChIKey is QKBQYZIQTJMIOV-HYARGMPZSA-N. The full InChI is InChI=1S/C27H35NO3/c1-18(2)6-5-7-19(3)12-13-28-23-10-9-21-16-22(27(30)24(21)17-23)14-20-8-11-25(29)26(15-20)31-4/h8-11,14-15,17-19,28-29H,5-7,12-13,16H2,1-4H3/b22-14+.
What are the key properties of (2E)-6-(3,7-dimethyloctylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one?
(2E)-6-(3,7-dimethyloctylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one has a molecular weight of 421.58 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-(3,7-dimethyloctylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 162648797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).