2-[4-[(4Z)-cyclooct-4-en-1-yl]oxyphenyl]-4,5-bis(4-methylphenyl)-1,3-oxazole

C31H31NO2 — CID 59510245

IUPAC2-[4-[(4Z)-cyclooct-4-en-1-yl]oxyphenyl]-4,5-bis(4-methylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2nc(-c3ccc(OC4CC/C=C\CCC4)cc3)oc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C31H31NO2/c1-22-10-14-24(15-11-22)29-30(25-16-12-23(2)13-17-25)34-31(32-29)26-18-20-28(21-19-26)33-27-8-6-4-3-5-7-9-27/h3-4,10-21,27H,5-9H2,1-2H3/b4-3-
InChIKeyGOAGJXYLOJQBPN-ARJAWSKDSA-N
MW449.59 g/mol
LogP8.56
Rot. Bonds5

About 2-[4-[(4Z)-cyclooct-4-en-1-yl]oxyphenyl]-4,5-bis(4-methylphenyl)-1,3-oxazole

2-[4-[(4Z)-cyclooct-4-en-1-yl]oxyphenyl]-4,5-bis(4-methylphenyl)-1,3-oxazole (PubChem CID 59510245) has the molecular formula C31H31NO2 and a molecular weight of 449.59 g/mol. Its IUPAC name is 2-[4-[(4Z)-cyclooct-4-en-1-yl]oxyphenyl]-4,5-bis(4-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[(4Z)-cyclooct-4-en-1-yl]oxyphenyl]-4,5-bis(4-methylphenyl)-1,3-oxazole
PubChem CID59510245
Molecular FormulaC31H31NO2
Molecular Weight449.59 g/mol
Exact Mass449.24
IUPAC Name2-[4-[(4Z)-cyclooct-4-en-1-yl]oxyphenyl]-4,5-bis(4-methylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2nc(-c3ccc(OC4CC/C=C\CCC4)cc3)oc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C31H31NO2/c1-22-10-14-24(15-11-22)29-30(25-16-12-23(2)13-17-25)34-31(32-29)26-18-20-28(21-19-26)33-27-8-6-4-3-5-7-9-27/h3-4,10-21,27H,5-9H2,1-2H3/b4-3-
InChIKeyGOAGJXYLOJQBPN-ARJAWSKDSA-N
XLogP8.56
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4Z)-cyclooct-4-en-1-yl]oxyphenyl]-4,5-bis(4-methylphenyl)-1,3-oxazole?
The IUPAC name of 2-[4-[(4Z)-cyclooct-4-en-1-yl]oxyphenyl]-4,5-bis(4-methylphenyl)-1,3-oxazole (CID 59510245) is 2-[4-[(4Z)-cyclooct-4-en-1-yl]oxyphenyl]-4,5-bis(4-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 2-[4-[(4Z)-cyclooct-4-en-1-yl]oxyphenyl]-4,5-bis(4-methylphenyl)-1,3-oxazole?
The canonical SMILES for 2-[4-[(4Z)-cyclooct-4-en-1-yl]oxyphenyl]-4,5-bis(4-methylphenyl)-1,3-oxazole is Cc1ccc(-c2nc(-c3ccc(OC4CC/C=C\CCC4)cc3)oc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[4-[(4Z)-cyclooct-4-en-1-yl]oxyphenyl]-4,5-bis(4-methylphenyl)-1,3-oxazole?
The InChIKey is GOAGJXYLOJQBPN-ARJAWSKDSA-N. The full InChI is InChI=1S/C31H31NO2/c1-22-10-14-24(15-11-22)29-30(25-16-12-23(2)13-17-25)34-31(32-29)26-18-20-28(21-19-26)33-27-8-6-4-3-5-7-9-27/h3-4,10-21,27H,5-9H2,1-2H3/b4-3-.
What are the key properties of 2-[4-[(4Z)-cyclooct-4-en-1-yl]oxyphenyl]-4,5-bis(4-methylphenyl)-1,3-oxazole?
2-[4-[(4Z)-cyclooct-4-en-1-yl]oxyphenyl]-4,5-bis(4-methylphenyl)-1,3-oxazole has a molecular weight of 449.59 g/mol, XLogP of 8.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4Z)-cyclooct-4-en-1-yl]oxyphenyl]-4,5-bis(4-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 59510245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).