2-methoxy-3-[(E)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione

C22H25NO5 — CID 121285147

IUPAC2-methoxy-3-[(E)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione
SMILESCCCC/C(=C\C1=C(OC)C(=O)c2ccccc2C1=O)C(=O)N1CCOCC1
InChIInChI=1S/C22H25NO5/c1-3-4-7-15(22(26)23-10-12-28-13-11-23)14-18-19(24)16-8-5-6-9-17(16)20(25)21(18)27-2/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3/b15-14+
InChIKeyFIMQRXKBYPOXQG-CCEZHUSRSA-N
MW383.44 g/mol
LogP2.94
Rot. Bonds6

About 2-methoxy-3-[(E)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione

2-methoxy-3-[(E)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione (PubChem CID 121285147) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-methoxy-3-[(E)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-3-[(E)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione
PubChem CID121285147
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name2-methoxy-3-[(E)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione
SMILESCCCC/C(=C\C1=C(OC)C(=O)c2ccccc2C1=O)C(=O)N1CCOCC1
InChIInChI=1S/C22H25NO5/c1-3-4-7-15(22(26)23-10-12-28-13-11-23)14-18-19(24)16-8-5-6-9-17(16)20(25)21(18)27-2/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3/b15-14+
InChIKeyFIMQRXKBYPOXQG-CCEZHUSRSA-N
XLogP2.94
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.94
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 2-methoxy-3-[(E)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione?
The IUPAC name of 2-methoxy-3-[(E)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione (CID 121285147) is 2-methoxy-3-[(E)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-methoxy-3-[(E)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione?
The canonical SMILES for 2-methoxy-3-[(E)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione is CCCC/C(=C\C1=C(OC)C(=O)c2ccccc2C1=O)C(=O)N1CCOCC1.
What is the InChIKey of 2-methoxy-3-[(E)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione?
The InChIKey is FIMQRXKBYPOXQG-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H25NO5/c1-3-4-7-15(22(26)23-10-12-28-13-11-23)14-18-19(24)16-8-5-6-9-17(16)20(25)21(18)27-2/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3/b15-14+.
What are the key properties of 2-methoxy-3-[(E)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione?
2-methoxy-3-[(E)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione has a molecular weight of 383.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(E)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione is sourced from PubChem (CID 121285147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).