naphthalene-1,4-dione;phenylmethoxymethylbenzene

C24H20O3 — CID 67613477

IUPACnaphthalene-1,4-dione;phenylmethoxymethylbenzene
SMILESO=C1C=CC(=O)c2ccccc21.c1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C14H14O.C10H6O2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-10H,11-12H2;1-6H
InChIKeyQLYOCQPHVVOXIW-UHFFFAOYSA-N
MW356.42 g/mol
LogP5.03
Rot. Bonds4

About naphthalene-1,4-dione;phenylmethoxymethylbenzene

naphthalene-1,4-dione;phenylmethoxymethylbenzene (PubChem CID 67613477) has the molecular formula C24H20O3 and a molecular weight of 356.42 g/mol. Its IUPAC name is naphthalene-1,4-dione;phenylmethoxymethylbenzene.

Molecular Properties

Compound Namenaphthalene-1,4-dione;phenylmethoxymethylbenzene
PubChem CID67613477
Molecular FormulaC24H20O3
Molecular Weight356.42 g/mol
Exact Mass356.14
IUPAC Namenaphthalene-1,4-dione;phenylmethoxymethylbenzene
SMILESO=C1C=CC(=O)c2ccccc21.c1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C14H14O.C10H6O2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-10H,11-12H2;1-6H
InChIKeyQLYOCQPHVVOXIW-UHFFFAOYSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

CID 66734377
CID 66734377
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CID 90943549
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CID 141118417
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CID 87392963
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CID 70181699
disodium;phenylmethoxymethylbenzene;sulfate
CID 70513406
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CID 11701294
1-ethyl-4-(phenylmethoxymethyl)benzene
CID 123410479
3,4-diphenyl-2,5-bis[4-(phenylmethoxymethyl)phenyl]cyclopenta-2,4-dien-1-one
CID 102275235
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CID 51354396

Frequently Asked Questions

What is the IUPAC name of naphthalene-1,4-dione;phenylmethoxymethylbenzene?
The IUPAC name of naphthalene-1,4-dione;phenylmethoxymethylbenzene (CID 67613477) is naphthalene-1,4-dione;phenylmethoxymethylbenzene.
What is the SMILES notation for naphthalene-1,4-dione;phenylmethoxymethylbenzene?
The canonical SMILES for naphthalene-1,4-dione;phenylmethoxymethylbenzene is O=C1C=CC(=O)c2ccccc21.c1ccc(COCc2ccccc2)cc1.
What is the InChIKey of naphthalene-1,4-dione;phenylmethoxymethylbenzene?
The InChIKey is QLYOCQPHVVOXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O.C10H6O2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-10H,11-12H2;1-6H.
What are the key properties of naphthalene-1,4-dione;phenylmethoxymethylbenzene?
naphthalene-1,4-dione;phenylmethoxymethylbenzene has a molecular weight of 356.42 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1,4-dione;phenylmethoxymethylbenzene is sourced from PubChem (CID 67613477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).