6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one

C21H22O2 — CID 2738104

IUPAC6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CCC(=Cc1ccc(C(C)C)cc1)C2=O
InChIInChI=1S/C21H22O2/c1-14(2)16-6-4-15(5-7-16)12-18-9-8-17-13-19(23-3)10-11-20(17)21(18)22/h4-7,10-14H,8-9H2,1-3H3
InChIKeyZJBPUADNTWPCMA-UHFFFAOYSA-N
MW306.41 g/mol
LogP5.03
Rot. Bonds3

About 6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one

6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 2738104) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID2738104
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CCC(=Cc1ccc(C(C)C)cc1)C2=O
InChIInChI=1S/C21H22O2/c1-14(2)16-6-4-15(5-7-16)12-18-9-8-17-13-19(23-3)10-11-20(17)21(18)22/h4-7,10-14H,8-9H2,1-3H3
InChIKeyZJBPUADNTWPCMA-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzonitrile
CID 6212947
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid
CID 9447278
6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 756883
(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054596
(2Z)-6-methoxy-2-[(4-prop-2-enoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 6066357
(2Z)-2-[(4-chlorophenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one
CID 6048945
2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one bromide
CID 178159380
(2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 58855563
2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 165342146
CID 11210966
CID 11210966
(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 17391466
(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 9447281

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of 6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 2738104) is 6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one is COc1ccc2c(c1)CCC(=Cc1ccc(C(C)C)cc1)C2=O.
What is the InChIKey of 6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is ZJBPUADNTWPCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2/c1-14(2)16-6-4-15(5-7-16)12-18-9-8-17-13-19(23-3)10-11-20(17)21(18)22/h4-7,10-14H,8-9H2,1-3H3.
What are the key properties of 6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 306.41 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 2738104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).