3-(1-hydroxy-2-naphthalen-2-ylethylidene)-6-methoxy-1H-inden-2-one

C22H18O3 — CID 175421583

IUPAC3-(1-hydroxy-2-naphthalen-2-ylethylidene)-6-methoxy-1H-inden-2-one
SMILESCOc1ccc2c(c1)CC(=O)C2=C(O)Cc1ccc2ccccc2c1
InChIInChI=1S/C22H18O3/c1-25-18-8-9-19-17(12-18)13-21(24)22(19)20(23)11-14-6-7-15-4-2-3-5-16(15)10-14/h2-10,12,23H,11,13H2,1H3
InChIKeyYSLKBTZLEZGMMO-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.49
Rot. Bonds3

About 3-(1-hydroxy-2-naphthalen-2-ylethylidene)-6-methoxy-1H-inden-2-one

3-(1-hydroxy-2-naphthalen-2-ylethylidene)-6-methoxy-1H-inden-2-one (PubChem CID 175421583) has the molecular formula C22H18O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-(1-hydroxy-2-naphthalen-2-ylethylidene)-6-methoxy-1H-inden-2-one.

Molecular Properties

Compound Name3-(1-hydroxy-2-naphthalen-2-ylethylidene)-6-methoxy-1H-inden-2-one
PubChem CID175421583
Molecular FormulaC22H18O3
Molecular Weight330.38 g/mol
Exact Mass330.13
IUPAC Name3-(1-hydroxy-2-naphthalen-2-ylethylidene)-6-methoxy-1H-inden-2-one
SMILESCOc1ccc2c(c1)CC(=O)C2=C(O)Cc1ccc2ccccc2c1
InChIInChI=1S/C22H18O3/c1-25-18-8-9-19-17(12-18)13-21(24)22(19)20(23)11-14-6-7-15-4-2-3-5-16(15)10-14/h2-10,12,23H,11,13H2,1H3
InChIKeyYSLKBTZLEZGMMO-UHFFFAOYSA-N
XLogP4.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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7-methoxy-10H-phenanthren-9-one
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1-(6-methoxynaphthalen-2-yl)propan-2-one;propane
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7-methoxy-2-phenyl-4H-isoquinoline-1,3-dione
CID 736902
2-naphthalen-2-ylacetic acid;hydrate
CID 141284527
anisole;ethane;2-methoxynaphthalene;propane
CID 158674412
CID 173442082
CID 173442082
iodo 2-naphthalen-2-ylacetate
CID 129274840

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2-naphthalen-2-ylethylidene)-6-methoxy-1H-inden-2-one?
The IUPAC name of 3-(1-hydroxy-2-naphthalen-2-ylethylidene)-6-methoxy-1H-inden-2-one (CID 175421583) is 3-(1-hydroxy-2-naphthalen-2-ylethylidene)-6-methoxy-1H-inden-2-one.
What is the SMILES notation for 3-(1-hydroxy-2-naphthalen-2-ylethylidene)-6-methoxy-1H-inden-2-one?
The canonical SMILES for 3-(1-hydroxy-2-naphthalen-2-ylethylidene)-6-methoxy-1H-inden-2-one is COc1ccc2c(c1)CC(=O)C2=C(O)Cc1ccc2ccccc2c1.
What is the InChIKey of 3-(1-hydroxy-2-naphthalen-2-ylethylidene)-6-methoxy-1H-inden-2-one?
The InChIKey is YSLKBTZLEZGMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3/c1-25-18-8-9-19-17(12-18)13-21(24)22(19)20(23)11-14-6-7-15-4-2-3-5-16(15)10-14/h2-10,12,23H,11,13H2,1H3.
What are the key properties of 3-(1-hydroxy-2-naphthalen-2-ylethylidene)-6-methoxy-1H-inden-2-one?
3-(1-hydroxy-2-naphthalen-2-ylethylidene)-6-methoxy-1H-inden-2-one has a molecular weight of 330.38 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2-naphthalen-2-ylethylidene)-6-methoxy-1H-inden-2-one is sourced from PubChem (CID 175421583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).