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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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).