2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione

C16H14O3 — CID 10400054

IUPAC2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESC=C[C@H](C1=CC(=O)C(OC)=CC1=O)c1ccccc1
InChIInChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3/t12-/m0/s1
InChIKeyRGSUZUQISVAJJF-LBPRGKRZSA-N
MW254.28 g/mol
LogP2.56
Rot. Bonds4

About 2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione

2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10400054) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID10400054
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESC=C[C@H](C1=CC(=O)C(OC)=CC1=O)c1ccccc1
InChIInChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3/t12-/m0/s1
InChIKeyRGSUZUQISVAJJF-LBPRGKRZSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.56
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione (CID 10400054) is 2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione is C=C[C@H](C1=CC(=O)C(OC)=CC1=O)c1ccccc1.
What is the InChIKey of 2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is RGSUZUQISVAJJF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3/t12-/m0/s1.
What are the key properties of 2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione?
2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 254.28 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10400054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).