2-[[3-[3-(diethylamino)propoxy]phenyl]methylidene]-3H-inden-1-one

C23H27NO2 — CID 54193339

IUPAC2-[[3-[3-(diethylamino)propoxy]phenyl]methylidene]-3H-inden-1-one
SMILESCCN(CC)CCCOc1cccc(C=C2Cc3ccccc3C2=O)c1
InChIInChI=1S/C23H27NO2/c1-3-24(4-2)13-8-14-26-21-11-7-9-18(16-21)15-20-17-19-10-5-6-12-22(19)23(20)25/h5-7,9-12,15-16H,3-4,8,13-14,17H2,1-2H3
InChIKeyPKAROTMQFVKAHA-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.62
Rot. Bonds8

About 2-[[3-[3-(diethylamino)propoxy]phenyl]methylidene]-3H-inden-1-one

2-[[3-[3-(diethylamino)propoxy]phenyl]methylidene]-3H-inden-1-one (PubChem CID 54193339) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 2-[[3-[3-(diethylamino)propoxy]phenyl]methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name2-[[3-[3-(diethylamino)propoxy]phenyl]methylidene]-3H-inden-1-one
PubChem CID54193339
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name2-[[3-[3-(diethylamino)propoxy]phenyl]methylidene]-3H-inden-1-one
SMILESCCN(CC)CCCOc1cccc(C=C2Cc3ccccc3C2=O)c1
InChIInChI=1S/C23H27NO2/c1-3-24(4-2)13-8-14-26-21-11-7-9-18(16-21)15-20-17-19-10-5-6-12-22(19)23(20)25/h5-7,9-12,15-16H,3-4,8,13-14,17H2,1-2H3
InChIKeyPKAROTMQFVKAHA-UHFFFAOYSA-N
XLogP4.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[[3-[3-(diethylamino)propoxy]phenyl]methylidene]-3H-inden-1-one?
The IUPAC name of 2-[[3-[3-(diethylamino)propoxy]phenyl]methylidene]-3H-inden-1-one (CID 54193339) is 2-[[3-[3-(diethylamino)propoxy]phenyl]methylidene]-3H-inden-1-one.
What is the SMILES notation for 2-[[3-[3-(diethylamino)propoxy]phenyl]methylidene]-3H-inden-1-one?
The canonical SMILES for 2-[[3-[3-(diethylamino)propoxy]phenyl]methylidene]-3H-inden-1-one is CCN(CC)CCCOc1cccc(C=C2Cc3ccccc3C2=O)c1.
What is the InChIKey of 2-[[3-[3-(diethylamino)propoxy]phenyl]methylidene]-3H-inden-1-one?
The InChIKey is PKAROTMQFVKAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-3-24(4-2)13-8-14-26-21-11-7-9-18(16-21)15-20-17-19-10-5-6-12-22(19)23(20)25/h5-7,9-12,15-16H,3-4,8,13-14,17H2,1-2H3.
What are the key properties of 2-[[3-[3-(diethylamino)propoxy]phenyl]methylidene]-3H-inden-1-one?
2-[[3-[3-(diethylamino)propoxy]phenyl]methylidene]-3H-inden-1-one has a molecular weight of 349.47 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(diethylamino)propoxy]phenyl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 54193339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).