2-phenanthren-9-yloxy-5-(1H-pyrazol-4-yl)benzoic acid

C24H16N2O3 — CID 139491095

IUPAC2-phenanthren-9-yloxy-5-(1H-pyrazol-4-yl)benzoic acid
SMILESO=C(O)c1cc(-c2cn[nH]c2)ccc1Oc1cc2ccccc2c2ccccc12
InChIInChI=1S/C24H16N2O3/c27-24(28)21-11-15(17-13-25-26-14-17)9-10-22(21)29-23-12-16-5-1-2-6-18(16)19-7-3-4-8-20(19)23/h1-14H,(H,25,26)(H,27,28)
InChIKeyCGMZYBLOCOXPKR-UHFFFAOYSA-N
MW380.40 g/mol
LogP5.87
Rot. Bonds4

About 2-phenanthren-9-yloxy-5-(1H-pyrazol-4-yl)benzoic acid

2-phenanthren-9-yloxy-5-(1H-pyrazol-4-yl)benzoic acid (PubChem CID 139491095) has the molecular formula C24H16N2O3 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-phenanthren-9-yloxy-5-(1H-pyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-phenanthren-9-yloxy-5-(1H-pyrazol-4-yl)benzoic acid
PubChem CID139491095
Molecular FormulaC24H16N2O3
Molecular Weight380.40 g/mol
Exact Mass380.12
IUPAC Name2-phenanthren-9-yloxy-5-(1H-pyrazol-4-yl)benzoic acid
SMILESO=C(O)c1cc(-c2cn[nH]c2)ccc1Oc1cc2ccccc2c2ccccc12
InChIInChI=1S/C24H16N2O3/c27-24(28)21-11-15(17-13-25-26-14-17)9-10-22(21)29-23-12-16-5-1-2-6-18(16)19-7-3-4-8-20(19)23/h1-14H,(H,25,26)(H,27,28)
InChIKeyCGMZYBLOCOXPKR-UHFFFAOYSA-N
XLogP5.87
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.40
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenanthren-9-yloxy-5-(1H-pyrazol-4-yl)benzoic acid?
The IUPAC name of 2-phenanthren-9-yloxy-5-(1H-pyrazol-4-yl)benzoic acid (CID 139491095) is 2-phenanthren-9-yloxy-5-(1H-pyrazol-4-yl)benzoic acid.
What is the SMILES notation for 2-phenanthren-9-yloxy-5-(1H-pyrazol-4-yl)benzoic acid?
The canonical SMILES for 2-phenanthren-9-yloxy-5-(1H-pyrazol-4-yl)benzoic acid is O=C(O)c1cc(-c2cn[nH]c2)ccc1Oc1cc2ccccc2c2ccccc12.
What is the InChIKey of 2-phenanthren-9-yloxy-5-(1H-pyrazol-4-yl)benzoic acid?
The InChIKey is CGMZYBLOCOXPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O3/c27-24(28)21-11-15(17-13-25-26-14-17)9-10-22(21)29-23-12-16-5-1-2-6-18(16)19-7-3-4-8-20(19)23/h1-14H,(H,25,26)(H,27,28).
What are the key properties of 2-phenanthren-9-yloxy-5-(1H-pyrazol-4-yl)benzoic acid?
2-phenanthren-9-yloxy-5-(1H-pyrazol-4-yl)benzoic acid has a molecular weight of 380.40 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenanthren-9-yloxy-5-(1H-pyrazol-4-yl)benzoic acid is sourced from PubChem (CID 139491095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).