4-(1-phenylethyl)-2-[3-[4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazole

C27H34N2O2 — CID 23499767

IUPAC4-(1-phenylethyl)-2-[3-[4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazole
SMILESCCC(CC)(C1=NC(C(C)c2ccccc2)CO1)C1=NC(C(C)c2ccccc2)CO1
InChIInChI=1S/C27H34N2O2/c1-5-27(6-2,25-28-23(17-30-25)19(3)21-13-9-7-10-14-21)26-29-24(18-31-26)20(4)22-15-11-8-12-16-22/h7-16,19-20,23-24H,5-6,17-18H2,1-4H3
InChIKeyROOIGFWJPLRPTD-UHFFFAOYSA-N
MW418.58 g/mol
LogP5.99
Rot. Bonds8

About 4-(1-phenylethyl)-2-[3-[4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazole

4-(1-phenylethyl)-2-[3-[4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 23499767) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 4-(1-phenylethyl)-2-[3-[4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-(1-phenylethyl)-2-[3-[4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazole
PubChem CID23499767
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name4-(1-phenylethyl)-2-[3-[4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazole
SMILESCCC(CC)(C1=NC(C(C)c2ccccc2)CO1)C1=NC(C(C)c2ccccc2)CO1
InChIInChI=1S/C27H34N2O2/c1-5-27(6-2,25-28-23(17-30-25)19(3)21-13-9-7-10-14-21)26-29-24(18-31-26)20(4)22-15-11-8-12-16-22/h7-16,19-20,23-24H,5-6,17-18H2,1-4H3
InChIKeyROOIGFWJPLRPTD-UHFFFAOYSA-N
XLogP5.99
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylethyl)-2-[3-[4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-(1-phenylethyl)-2-[3-[4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazole (CID 23499767) is 4-(1-phenylethyl)-2-[3-[4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-(1-phenylethyl)-2-[3-[4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-(1-phenylethyl)-2-[3-[4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazole is CCC(CC)(C1=NC(C(C)c2ccccc2)CO1)C1=NC(C(C)c2ccccc2)CO1.
What is the InChIKey of 4-(1-phenylethyl)-2-[3-[4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is ROOIGFWJPLRPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-5-27(6-2,25-28-23(17-30-25)19(3)21-13-9-7-10-14-21)26-29-24(18-31-26)20(4)22-15-11-8-12-16-22/h7-16,19-20,23-24H,5-6,17-18H2,1-4H3.
What are the key properties of 4-(1-phenylethyl)-2-[3-[4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazole?
4-(1-phenylethyl)-2-[3-[4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 418.58 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylethyl)-2-[3-[4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 23499767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).