5-phenanthren-2-yl-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide

C27H22N2O2 — CID 56680090

IUPAC5-phenanthren-2-yl-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCc1ccccc1)c1cc(-c2ccc3c(ccc4ccccc43)c2)on1
InChIInChI=1S/C27H22N2O2/c30-27(28-16-6-9-19-7-2-1-3-8-19)25-18-26(31-29-25)22-14-15-24-21(17-22)13-12-20-10-4-5-11-23(20)24/h1-5,7-8,10-15,17-18H,6,9,16H2,(H,28,30)
InChIKeyYGXVCPGWRBPAHP-UHFFFAOYSA-N
MW406.49 g/mol
LogP6.01
Rot. Bonds6

About 5-phenanthren-2-yl-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide

5-phenanthren-2-yl-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide (PubChem CID 56680090) has the molecular formula C27H22N2O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-phenanthren-2-yl-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-phenanthren-2-yl-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide
PubChem CID56680090
Molecular FormulaC27H22N2O2
Molecular Weight406.49 g/mol
Exact Mass406.17
IUPAC Name5-phenanthren-2-yl-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCc1ccccc1)c1cc(-c2ccc3c(ccc4ccccc43)c2)on1
InChIInChI=1S/C27H22N2O2/c30-27(28-16-6-9-19-7-2-1-3-8-19)25-18-26(31-29-25)22-14-15-24-21(17-22)13-12-20-10-4-5-11-23(20)24/h1-5,7-8,10-15,17-18H,6,9,16H2,(H,28,30)
InChIKeyYGXVCPGWRBPAHP-UHFFFAOYSA-N
XLogP6.01
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenanthren-2-yl-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-phenanthren-2-yl-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide (CID 56680090) is 5-phenanthren-2-yl-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-phenanthren-2-yl-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-phenanthren-2-yl-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide is O=C(NCCCc1ccccc1)c1cc(-c2ccc3c(ccc4ccccc43)c2)on1.
What is the InChIKey of 5-phenanthren-2-yl-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide?
The InChIKey is YGXVCPGWRBPAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2/c30-27(28-16-6-9-19-7-2-1-3-8-19)25-18-26(31-29-25)22-14-15-24-21(17-22)13-12-20-10-4-5-11-23(20)24/h1-5,7-8,10-15,17-18H,6,9,16H2,(H,28,30).
What are the key properties of 5-phenanthren-2-yl-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide?
5-phenanthren-2-yl-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenanthren-2-yl-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 56680090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).