5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-propyl-5,6-dihydro-2H-1,3-oxazine

C30H41NO — CID 70433451

IUPAC5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-propyl-5,6-dihydro-2H-1,3-oxazine
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C4C=NC(CCC)OC4)cc3)cc2)CC1
InChIInChI=1S/C30H41NO/c1-3-5-6-8-23-9-11-24(12-10-23)25-13-15-26(16-14-25)27-17-19-28(20-18-27)29-21-31-30(7-4-2)32-22-29/h13-21,23-24,29-30H,3-12,22H2,1-2H3
InChIKeyINMHAGFZKXQTCT-UHFFFAOYSA-N
MW431.66 g/mol
LogP8.52
Rot. Bonds9

About 5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-propyl-5,6-dihydro-2H-1,3-oxazine

5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-propyl-5,6-dihydro-2H-1,3-oxazine (PubChem CID 70433451) has the molecular formula C30H41NO and a molecular weight of 431.66 g/mol. Its IUPAC name is 5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-propyl-5,6-dihydro-2H-1,3-oxazine.

Molecular Properties

Compound Name5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-propyl-5,6-dihydro-2H-1,3-oxazine
PubChem CID70433451
Molecular FormulaC30H41NO
Molecular Weight431.66 g/mol
Exact Mass431.32
IUPAC Name5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-propyl-5,6-dihydro-2H-1,3-oxazine
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C4C=NC(CCC)OC4)cc3)cc2)CC1
InChIInChI=1S/C30H41NO/c1-3-5-6-8-23-9-11-24(12-10-23)25-13-15-26(16-14-25)27-17-19-28(20-18-27)29-21-31-30(7-4-2)32-22-29/h13-21,23-24,29-30H,3-12,22H2,1-2H3
InChIKeyINMHAGFZKXQTCT-UHFFFAOYSA-N
XLogP8.52
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-propyl-5,6-dihydro-2H-1,3-oxazine?
The IUPAC name of 5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-propyl-5,6-dihydro-2H-1,3-oxazine (CID 70433451) is 5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-propyl-5,6-dihydro-2H-1,3-oxazine.
What is the SMILES notation for 5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-propyl-5,6-dihydro-2H-1,3-oxazine?
The canonical SMILES for 5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-propyl-5,6-dihydro-2H-1,3-oxazine is CCCCCC1CCC(c2ccc(-c3ccc(C4C=NC(CCC)OC4)cc3)cc2)CC1.
What is the InChIKey of 5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-propyl-5,6-dihydro-2H-1,3-oxazine?
The InChIKey is INMHAGFZKXQTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO/c1-3-5-6-8-23-9-11-24(12-10-23)25-13-15-26(16-14-25)27-17-19-28(20-18-27)29-21-31-30(7-4-2)32-22-29/h13-21,23-24,29-30H,3-12,22H2,1-2H3.
What are the key properties of 5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-propyl-5,6-dihydro-2H-1,3-oxazine?
5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-propyl-5,6-dihydro-2H-1,3-oxazine has a molecular weight of 431.66 g/mol, XLogP of 8.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-propyl-5,6-dihydro-2H-1,3-oxazine is sourced from PubChem (CID 70433451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).