4-(2-butoxyphenyl)-6-methoxy-3,4-dihydro-1H-naphthalen-2-one

C21H24O3 — CID 157493993

IUPAC4-(2-butoxyphenyl)-6-methoxy-3,4-dihydro-1H-naphthalen-2-one
SMILESCCCCOc1ccccc1C1CC(=O)Cc2ccc(OC)cc21
InChIInChI=1S/C21H24O3/c1-3-4-11-24-21-8-6-5-7-18(21)20-13-16(22)12-15-9-10-17(23-2)14-19(15)20/h5-10,14,20H,3-4,11-13H2,1-2H3
InChIKeyBXPKQXHDMRATCQ-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.52
Rot. Bonds6

About 4-(2-butoxyphenyl)-6-methoxy-3,4-dihydro-1H-naphthalen-2-one

4-(2-butoxyphenyl)-6-methoxy-3,4-dihydro-1H-naphthalen-2-one (PubChem CID 157493993) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-(2-butoxyphenyl)-6-methoxy-3,4-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name4-(2-butoxyphenyl)-6-methoxy-3,4-dihydro-1H-naphthalen-2-one
PubChem CID157493993
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name4-(2-butoxyphenyl)-6-methoxy-3,4-dihydro-1H-naphthalen-2-one
SMILESCCCCOc1ccccc1C1CC(=O)Cc2ccc(OC)cc21
InChIInChI=1S/C21H24O3/c1-3-4-11-24-21-8-6-5-7-18(21)20-13-16(22)12-15-9-10-17(23-2)14-19(15)20/h5-10,14,20H,3-4,11-13H2,1-2H3
InChIKeyBXPKQXHDMRATCQ-UHFFFAOYSA-N
XLogP4.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-4-(3-methylphenyl)-3,4-dihydro-1H-naphthalen-2-one
CID 118052302
(4S)-4-(2,5-dipropoxyphenyl)-7-methoxy-3,4-dihydrochromen-2-one
CID 134834405
(4R)-4-(2-butoxyphenyl)-6,7-diethoxy-3,4-dihydro-1H-quinolin-2-one
CID 27521012
7-(2-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811489
8-(2,4-dimethoxyphenyl)-3-methoxybicyclo[4.2.0]octa-1(6),2,4-triene
CID 54445831
4-methyl-7-pentoxy-3,4-dihydro-1H-naphthalen-2-one
CID 158325360
(8R)-8-(2-ethoxyphenyl)-7,8-dihydro-5H-benzo[f][1,3]benzodioxol-6-one;(4R)-4-phenyl-3,4-dihydrochromen-2-one;(4R)-4-phenyl-3,4-dihydro-1H-naphthalen-2-one
CID 161488850
1-[2-[2-(7-methoxy-3-phenyl-1,2-dihydronaphthalen-1-yl)phenoxy]ethyl]pyrrole
CID 67674349
(4S)-4-(2-butoxyphenyl)-7-hydroxy-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 7412896
(4-methoxyphenyl)methyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17060716
4-(2-butoxyphenyl)-3,4-dihydro-1,2-benzodioxine
CID 173144157
(4R)-4-(2-butoxyphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833368

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxyphenyl)-6-methoxy-3,4-dihydro-1H-naphthalen-2-one?
The IUPAC name of 4-(2-butoxyphenyl)-6-methoxy-3,4-dihydro-1H-naphthalen-2-one (CID 157493993) is 4-(2-butoxyphenyl)-6-methoxy-3,4-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for 4-(2-butoxyphenyl)-6-methoxy-3,4-dihydro-1H-naphthalen-2-one?
The canonical SMILES for 4-(2-butoxyphenyl)-6-methoxy-3,4-dihydro-1H-naphthalen-2-one is CCCCOc1ccccc1C1CC(=O)Cc2ccc(OC)cc21.
What is the InChIKey of 4-(2-butoxyphenyl)-6-methoxy-3,4-dihydro-1H-naphthalen-2-one?
The InChIKey is BXPKQXHDMRATCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-3-4-11-24-21-8-6-5-7-18(21)20-13-16(22)12-15-9-10-17(23-2)14-19(15)20/h5-10,14,20H,3-4,11-13H2,1-2H3.
What are the key properties of 4-(2-butoxyphenyl)-6-methoxy-3,4-dihydro-1H-naphthalen-2-one?
4-(2-butoxyphenyl)-6-methoxy-3,4-dihydro-1H-naphthalen-2-one has a molecular weight of 324.42 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyphenyl)-6-methoxy-3,4-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 157493993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).