3,3-dimethyl-8-phenylmethoxy-6-(5-phenylpentoxy)-2,4-dihydronaphthalen-1-one

C30H34O3 — CID 19848836

IUPAC3,3-dimethyl-8-phenylmethoxy-6-(5-phenylpentoxy)-2,4-dihydronaphthalen-1-one
SMILESCC1(C)CC(=O)c2c(cc(OCCCCCc3ccccc3)cc2OCc2ccccc2)C1
InChIInChI=1S/C30H34O3/c1-30(2)20-25-18-26(32-17-11-5-10-14-23-12-6-3-7-13-23)19-28(29(25)27(31)21-30)33-22-24-15-8-4-9-16-24/h3-4,6-9,12-13,15-16,18-19H,5,10-11,14,17,20-22H2,1-2H3
InChIKeyQKLYPHJPMMTKCA-UHFFFAOYSA-N
MW442.60 g/mol
LogP7.21
Rot. Bonds10

About 3,3-dimethyl-8-phenylmethoxy-6-(5-phenylpentoxy)-2,4-dihydronaphthalen-1-one

3,3-dimethyl-8-phenylmethoxy-6-(5-phenylpentoxy)-2,4-dihydronaphthalen-1-one (PubChem CID 19848836) has the molecular formula C30H34O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is 3,3-dimethyl-8-phenylmethoxy-6-(5-phenylpentoxy)-2,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name3,3-dimethyl-8-phenylmethoxy-6-(5-phenylpentoxy)-2,4-dihydronaphthalen-1-one
PubChem CID19848836
Molecular FormulaC30H34O3
Molecular Weight442.60 g/mol
Exact Mass442.25
IUPAC Name3,3-dimethyl-8-phenylmethoxy-6-(5-phenylpentoxy)-2,4-dihydronaphthalen-1-one
SMILESCC1(C)CC(=O)c2c(cc(OCCCCCc3ccccc3)cc2OCc2ccccc2)C1
InChIInChI=1S/C30H34O3/c1-30(2)20-25-18-26(32-17-11-5-10-14-23-12-6-3-7-13-23)19-28(29(25)27(31)21-30)33-22-24-15-8-4-9-16-24/h3-4,6-9,12-13,15-16,18-19H,5,10-11,14,17,20-22H2,1-2H3
InChIKeyQKLYPHJPMMTKCA-UHFFFAOYSA-N
XLogP7.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 57.21
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

5-(hydroxymethyl)-2,2-dimethyl-7-(5-phenylpentoxy)-3H-chromen-4-one
CID 23329023
6-acetyl-3-ethyl-3-methyl-8-phenylmethoxy-2,4-dihydronaphthalen-1-one
CID 20531464
(4-nitrophenyl) 8-hydroxy-3,3-dimethyl-6-(5-phenylpentoxy)-2,4-dihydro-1H-naphthalene-1-carboxylate
CID 19848808
3-(6-phenylhexoxy)phenol
CID 54079626
2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene
CID 107723846
2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid
CID 139623906
1-(8-methoxyoctyl)-4-phenylmethoxybenzene
CID 15052396
5-(3-phenylpropoxy)-2,3-dihydroinden-1-one
CID 104986122
1-[4-[6-[4-[4-(6-bromohexoxy)phenyl]phenyl]hexyl]phenyl]-3,5-bis(phenylmethoxy)benzene
CID 102386596
1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-8-phenylmethoxy-6-(5-phenylpentoxy)-2,4-dihydronaphthalen-1-one?
The IUPAC name of 3,3-dimethyl-8-phenylmethoxy-6-(5-phenylpentoxy)-2,4-dihydronaphthalen-1-one (CID 19848836) is 3,3-dimethyl-8-phenylmethoxy-6-(5-phenylpentoxy)-2,4-dihydronaphthalen-1-one.
What is the SMILES notation for 3,3-dimethyl-8-phenylmethoxy-6-(5-phenylpentoxy)-2,4-dihydronaphthalen-1-one?
The canonical SMILES for 3,3-dimethyl-8-phenylmethoxy-6-(5-phenylpentoxy)-2,4-dihydronaphthalen-1-one is CC1(C)CC(=O)c2c(cc(OCCCCCc3ccccc3)cc2OCc2ccccc2)C1.
What is the InChIKey of 3,3-dimethyl-8-phenylmethoxy-6-(5-phenylpentoxy)-2,4-dihydronaphthalen-1-one?
The InChIKey is QKLYPHJPMMTKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O3/c1-30(2)20-25-18-26(32-17-11-5-10-14-23-12-6-3-7-13-23)19-28(29(25)27(31)21-30)33-22-24-15-8-4-9-16-24/h3-4,6-9,12-13,15-16,18-19H,5,10-11,14,17,20-22H2,1-2H3.
What are the key properties of 3,3-dimethyl-8-phenylmethoxy-6-(5-phenylpentoxy)-2,4-dihydronaphthalen-1-one?
3,3-dimethyl-8-phenylmethoxy-6-(5-phenylpentoxy)-2,4-dihydronaphthalen-1-one has a molecular weight of 442.60 g/mol, XLogP of 7.21, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-8-phenylmethoxy-6-(5-phenylpentoxy)-2,4-dihydronaphthalen-1-one is sourced from PubChem (CID 19848836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).