(2E)-6-(12-hydroxydodecylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one

C29H39NO4 — CID 162675740

IUPAC(2E)-6-(12-hydroxydodecylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one
SMILESCOc1cc(/C=C2\Cc3ccc(NCCCCCCCCCCCCO)cc3C2=O)ccc1O
InChIInChI=1S/C29H39NO4/c1-34-28-19-22(12-15-27(28)32)18-24-20-23-13-14-25(21-26(23)29(24)33)30-16-10-8-6-4-2-3-5-7-9-11-17-31/h12-15,18-19,21,30-32H,2-11,16-17,20H2,1H3/b24-18+
InChIKeySTLPVOMIVWDFBE-HKOYGPOVSA-N
MW465.63 g/mol
LogP6.53
Rot. Bonds15

About (2E)-6-(12-hydroxydodecylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one

(2E)-6-(12-hydroxydodecylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one (PubChem CID 162675740) has the molecular formula C29H39NO4 and a molecular weight of 465.63 g/mol. Its IUPAC name is (2E)-6-(12-hydroxydodecylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-6-(12-hydroxydodecylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one
PubChem CID162675740
Molecular FormulaC29H39NO4
Molecular Weight465.63 g/mol
Exact Mass465.29
IUPAC Name(2E)-6-(12-hydroxydodecylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one
SMILESCOc1cc(/C=C2\Cc3ccc(NCCCCCCCCCCCCO)cc3C2=O)ccc1O
InChIInChI=1S/C29H39NO4/c1-34-28-19-22(12-15-27(28)32)18-24-20-23-13-14-25(21-26(23)29(24)33)30-16-10-8-6-4-2-3-5-7-9-11-17-31/h12-15,18-19,21,30-32H,2-11,16-17,20H2,1H3/b24-18+
InChIKeySTLPVOMIVWDFBE-HKOYGPOVSA-N
XLogP6.53
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-6-(12-hydroxydodecylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-6-(12-hydroxydodecylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one (CID 162675740) is (2E)-6-(12-hydroxydodecylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-6-(12-hydroxydodecylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-6-(12-hydroxydodecylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one is COc1cc(/C=C2\Cc3ccc(NCCCCCCCCCCCCO)cc3C2=O)ccc1O.
What is the InChIKey of (2E)-6-(12-hydroxydodecylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one?
The InChIKey is STLPVOMIVWDFBE-HKOYGPOVSA-N. The full InChI is InChI=1S/C29H39NO4/c1-34-28-19-22(12-15-27(28)32)18-24-20-23-13-14-25(21-26(23)29(24)33)30-16-10-8-6-4-2-3-5-7-9-11-17-31/h12-15,18-19,21,30-32H,2-11,16-17,20H2,1H3/b24-18+.
What are the key properties of (2E)-6-(12-hydroxydodecylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one?
(2E)-6-(12-hydroxydodecylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one has a molecular weight of 465.63 g/mol, XLogP of 6.53, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-(12-hydroxydodecylamino)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 162675740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).