(2E)-2-[[4-(cyclohexylamino)phenyl]methylidene]-6-hydroxy-5-methoxy-3H-inden-1-one

C23H25NO3 — CID 71451803

IUPAC(2E)-2-[[4-(cyclohexylamino)phenyl]methylidene]-6-hydroxy-5-methoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1O)C(=O)/C(=C/c1ccc(NC3CCCCC3)cc1)C2
InChIInChI=1S/C23H25NO3/c1-27-22-13-16-12-17(23(26)20(16)14-21(22)25)11-15-7-9-19(10-8-15)24-18-5-3-2-4-6-18/h7-11,13-14,18,24-25H,2-6,12H2,1H3/b17-11+
InChIKeyLUHVLUQHKXVPSX-GZTJUZNOSA-N
MW363.46 g/mol
LogP4.97
Rot. Bonds4

About (2E)-2-[[4-(cyclohexylamino)phenyl]methylidene]-6-hydroxy-5-methoxy-3H-inden-1-one

(2E)-2-[[4-(cyclohexylamino)phenyl]methylidene]-6-hydroxy-5-methoxy-3H-inden-1-one (PubChem CID 71451803) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2E)-2-[[4-(cyclohexylamino)phenyl]methylidene]-6-hydroxy-5-methoxy-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[[4-(cyclohexylamino)phenyl]methylidene]-6-hydroxy-5-methoxy-3H-inden-1-one
PubChem CID71451803
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(2E)-2-[[4-(cyclohexylamino)phenyl]methylidene]-6-hydroxy-5-methoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1O)C(=O)/C(=C/c1ccc(NC3CCCCC3)cc1)C2
InChIInChI=1S/C23H25NO3/c1-27-22-13-16-12-17(23(26)20(16)14-21(22)25)11-15-7-9-19(10-8-15)24-18-5-3-2-4-6-18/h7-11,13-14,18,24-25H,2-6,12H2,1H3/b17-11+
InChIKeyLUHVLUQHKXVPSX-GZTJUZNOSA-N
XLogP4.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.97
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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Related Compounds

(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 71754473
(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 11652068
5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 53395132
(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one
CID 5386986
6-hydroxy-2-[(4-methoxyphenyl)methylidene]-3H-inden-1-one
CID 174901660
(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 5469772
(2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one
CID 138858216
(2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one
CID 71705478
N-(4-bromo-3-methoxyphenyl)cycloheptanamine
CID 82858294
4-(cycloheptylamino)-2-methoxybenzoic acid
CID 107209609
(2Z)-5-methoxy-6-(4-piperidin-1-ylbutoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 70684009
N-(4-methoxyphenyl)cyclooctanamine
CID 29275692

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(cyclohexylamino)phenyl]methylidene]-6-hydroxy-5-methoxy-3H-inden-1-one?
The IUPAC name of (2E)-2-[[4-(cyclohexylamino)phenyl]methylidene]-6-hydroxy-5-methoxy-3H-inden-1-one (CID 71451803) is (2E)-2-[[4-(cyclohexylamino)phenyl]methylidene]-6-hydroxy-5-methoxy-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[[4-(cyclohexylamino)phenyl]methylidene]-6-hydroxy-5-methoxy-3H-inden-1-one?
The canonical SMILES for (2E)-2-[[4-(cyclohexylamino)phenyl]methylidene]-6-hydroxy-5-methoxy-3H-inden-1-one is COc1cc2c(cc1O)C(=O)/C(=C/c1ccc(NC3CCCCC3)cc1)C2.
What is the InChIKey of (2E)-2-[[4-(cyclohexylamino)phenyl]methylidene]-6-hydroxy-5-methoxy-3H-inden-1-one?
The InChIKey is LUHVLUQHKXVPSX-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H25NO3/c1-27-22-13-16-12-17(23(26)20(16)14-21(22)25)11-15-7-9-19(10-8-15)24-18-5-3-2-4-6-18/h7-11,13-14,18,24-25H,2-6,12H2,1H3/b17-11+.
What are the key properties of (2E)-2-[[4-(cyclohexylamino)phenyl]methylidene]-6-hydroxy-5-methoxy-3H-inden-1-one?
(2E)-2-[[4-(cyclohexylamino)phenyl]methylidene]-6-hydroxy-5-methoxy-3H-inden-1-one has a molecular weight of 363.46 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(cyclohexylamino)phenyl]methylidene]-6-hydroxy-5-methoxy-3H-inden-1-one is sourced from PubChem (CID 71451803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).