5-methoxy-2-[2-methoxy-4-methyl-6-[(E)-3-oxobut-1-enyl]phenyl]naphthalene-1,4-dione

C23H20O5 — CID 10667235

IUPAC5-methoxy-2-[2-methoxy-4-methyl-6-[(E)-3-oxobut-1-enyl]phenyl]naphthalene-1,4-dione
SMILESCOc1cc(C)cc(/C=C/C(C)=O)c1C1=CC(=O)c2c(OC)cccc2C1=O
InChIInChI=1S/C23H20O5/c1-13-10-15(9-8-14(2)24)21(20(11-13)28-4)17-12-18(25)22-16(23(17)26)6-5-7-19(22)27-3/h5-12H,1-4H3/b9-8+
InChIKeyRZGYKZZEIZVYSW-CMDGGOBGSA-N
MW376.41 g/mol
LogP4.08
Rot. Bonds5

About 5-methoxy-2-[2-methoxy-4-methyl-6-[(E)-3-oxobut-1-enyl]phenyl]naphthalene-1,4-dione

5-methoxy-2-[2-methoxy-4-methyl-6-[(E)-3-oxobut-1-enyl]phenyl]naphthalene-1,4-dione (PubChem CID 10667235) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 5-methoxy-2-[2-methoxy-4-methyl-6-[(E)-3-oxobut-1-enyl]phenyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name5-methoxy-2-[2-methoxy-4-methyl-6-[(E)-3-oxobut-1-enyl]phenyl]naphthalene-1,4-dione
PubChem CID10667235
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name5-methoxy-2-[2-methoxy-4-methyl-6-[(E)-3-oxobut-1-enyl]phenyl]naphthalene-1,4-dione
SMILESCOc1cc(C)cc(/C=C/C(C)=O)c1C1=CC(=O)c2c(OC)cccc2C1=O
InChIInChI=1S/C23H20O5/c1-13-10-15(9-8-14(2)24)21(20(11-13)28-4)17-12-18(25)22-16(23(17)26)6-5-7-19(22)27-3/h5-12H,1-4H3/b9-8+
InChIKeyRZGYKZZEIZVYSW-CMDGGOBGSA-N
XLogP4.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[2-methoxy-4-methyl-6-[(E)-3-oxobut-1-enyl]phenyl]naphthalene-1,4-dione?
The IUPAC name of 5-methoxy-2-[2-methoxy-4-methyl-6-[(E)-3-oxobut-1-enyl]phenyl]naphthalene-1,4-dione (CID 10667235) is 5-methoxy-2-[2-methoxy-4-methyl-6-[(E)-3-oxobut-1-enyl]phenyl]naphthalene-1,4-dione.
What is the SMILES notation for 5-methoxy-2-[2-methoxy-4-methyl-6-[(E)-3-oxobut-1-enyl]phenyl]naphthalene-1,4-dione?
The canonical SMILES for 5-methoxy-2-[2-methoxy-4-methyl-6-[(E)-3-oxobut-1-enyl]phenyl]naphthalene-1,4-dione is COc1cc(C)cc(/C=C/C(C)=O)c1C1=CC(=O)c2c(OC)cccc2C1=O.
What is the InChIKey of 5-methoxy-2-[2-methoxy-4-methyl-6-[(E)-3-oxobut-1-enyl]phenyl]naphthalene-1,4-dione?
The InChIKey is RZGYKZZEIZVYSW-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H20O5/c1-13-10-15(9-8-14(2)24)21(20(11-13)28-4)17-12-18(25)22-16(23(17)26)6-5-7-19(22)27-3/h5-12H,1-4H3/b9-8+.
What are the key properties of 5-methoxy-2-[2-methoxy-4-methyl-6-[(E)-3-oxobut-1-enyl]phenyl]naphthalene-1,4-dione?
5-methoxy-2-[2-methoxy-4-methyl-6-[(E)-3-oxobut-1-enyl]phenyl]naphthalene-1,4-dione has a molecular weight of 376.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[2-methoxy-4-methyl-6-[(E)-3-oxobut-1-enyl]phenyl]naphthalene-1,4-dione is sourced from PubChem (CID 10667235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).