2-phenylmethoxycyclohexa-2,5-diene-1,4-dione

C13H10O3 — CID 5314262

IUPAC2-phenylmethoxycyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(OCc2ccccc2)=C1
InChIInChI=1S/C13H10O3/c14-11-6-7-12(15)13(8-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyCPALWLWBOQLOIJ-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.80
Rot. Bonds3

About 2-phenylmethoxycyclohexa-2,5-diene-1,4-dione

2-phenylmethoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 5314262) has the molecular formula C13H10O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-phenylmethoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-phenylmethoxycyclohexa-2,5-diene-1,4-dione
PubChem CID5314262
Molecular FormulaC13H10O3
Molecular Weight214.22 g/mol
Exact Mass214.06
IUPAC Name2-phenylmethoxycyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(OCc2ccccc2)=C1
InChIInChI=1S/C13H10O3/c14-11-6-7-12(15)13(8-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyCPALWLWBOQLOIJ-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

Benzyl Cinnamate
CID 5273469
Benzyl tiglate
CID 250096
Benzyl crotonate, (E)-
CID 5356259
2-Butenoic acid, phenylmethyl ester
CID 97885
Dracorhodin
CID 69509
2-Propenoic acid, 3-phenyl-, phenylmethyl ester
CID 7652
Benzyl acrylate
CID 75617
2-Methyl-6-phenyl-4H-pyran-4-one
CID 120521
2,6-Diphenyl-4H-pyran-4-one
CID 283227
Benzyl alcohol, cinnamate
CID 15558051
2-Butenoic acid, 3-methyl-, phenylmethyl ester
CID 162264
6-phenyl-5,6-dihydro-2H-pyran-2-one
CID 11105852

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-phenylmethoxycyclohexa-2,5-diene-1,4-dione (CID 5314262) is 2-phenylmethoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-phenylmethoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-phenylmethoxycyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(OCc2ccccc2)=C1.
What is the InChIKey of 2-phenylmethoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is CPALWLWBOQLOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3/c14-11-6-7-12(15)13(8-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 2-phenylmethoxycyclohexa-2,5-diene-1,4-dione?
2-phenylmethoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 214.22 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 5314262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).