2-methoxy-4-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenoxy]butan-1-ol

C26H24N2O3 — CID 143888833

IUPAC2-methoxy-4-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenoxy]butan-1-ol
SMILESCOC(CO)CCOc1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1
InChIInChI=1S/C26H24N2O3/c1-30-19(16-29)14-15-31-18-12-10-17(11-13-18)26-27-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)25(24)28-26/h2-13,19,29H,14-16H2,1H3,(H,27,28)
InChIKeyDPITYPRKKCTHSR-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.31
Rot. Bonds7

About 2-methoxy-4-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenoxy]butan-1-ol

2-methoxy-4-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenoxy]butan-1-ol (PubChem CID 143888833) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-methoxy-4-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenoxy]butan-1-ol.

Molecular Properties

Compound Name2-methoxy-4-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenoxy]butan-1-ol
PubChem CID143888833
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name2-methoxy-4-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenoxy]butan-1-ol
SMILESCOC(CO)CCOc1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1
InChIInChI=1S/C26H24N2O3/c1-30-19(16-29)14-15-31-18-12-10-17(11-13-18)26-27-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)25(24)28-26/h2-13,19,29H,14-16H2,1H3,(H,27,28)
InChIKeyDPITYPRKKCTHSR-UHFFFAOYSA-N
XLogP5.31
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenoxy]butan-1-ol?
The IUPAC name of 2-methoxy-4-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenoxy]butan-1-ol (CID 143888833) is 2-methoxy-4-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenoxy]butan-1-ol.
What is the SMILES notation for 2-methoxy-4-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenoxy]butan-1-ol?
The canonical SMILES for 2-methoxy-4-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenoxy]butan-1-ol is COC(CO)CCOc1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1.
What is the InChIKey of 2-methoxy-4-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenoxy]butan-1-ol?
The InChIKey is DPITYPRKKCTHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-30-19(16-29)14-15-31-18-12-10-17(11-13-18)26-27-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)25(24)28-26/h2-13,19,29H,14-16H2,1H3,(H,27,28).
What are the key properties of 2-methoxy-4-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenoxy]butan-1-ol?
2-methoxy-4-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenoxy]butan-1-ol has a molecular weight of 412.49 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenoxy]butan-1-ol is sourced from PubChem (CID 143888833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).