2-benzoyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one

C18H16O3 — CID 79235413

IUPAC2-benzoyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc2c(c1)C(=O)C(C(=O)c1ccccc1)CC2
InChIInChI=1S/C18H16O3/c1-21-14-9-7-12-8-10-15(18(20)16(12)11-14)17(19)13-5-3-2-4-6-13/h2-7,9,11,15H,8,10H2,1H3
InChIKeyAYIINTWKCOHMRQ-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.32
Rot. Bonds3

About 2-benzoyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one

2-benzoyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 79235413) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-benzoyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-benzoyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID79235413
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name2-benzoyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc2c(c1)C(=O)C(C(=O)c1ccccc1)CC2
InChIInChI=1S/C18H16O3/c1-21-14-9-7-12-8-10-15(18(20)16(12)11-14)17(19)13-5-3-2-4-6-13/h2-7,9,11,15H,8,10H2,1H3
InChIKeyAYIINTWKCOHMRQ-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-2-(4-methoxybenzoyl)-3,4-dihydro-2H-naphthalen-1-one
CID 59419878
methyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate
CID 22989937
2-iodo-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 11266614
3-(7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 10776928
2-benzoyl-5-methoxyindene-1,3-dione
CID 122369760
7-methoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carbaldehyde
CID 18918770
(7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)azanium chloride
CID 172641351
3-hydroxy-3-(7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-1H-indol-2-one
CID 2864705
2,3-dihydro-1H-inden-1-yl-(4-methoxyphenyl)methanone
CID 12045348
2-ethyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 10845865
methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate
CID 16639026
ethane;6-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 142283526

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-benzoyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one (CID 79235413) is 2-benzoyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-benzoyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-benzoyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one is COc1ccc2c(c1)C(=O)C(C(=O)c1ccccc1)CC2.
What is the InChIKey of 2-benzoyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is AYIINTWKCOHMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-21-14-9-7-12-8-10-15(18(20)16(12)11-14)17(19)13-5-3-2-4-6-13/h2-7,9,11,15H,8,10H2,1H3.
What are the key properties of 2-benzoyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one?
2-benzoyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 280.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 79235413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).