3,5-bis(4-propan-2-yloxyphenyl)-2,1-benzoxazole

C25H25NO3 — CID 134179645

IUPAC3,5-bis(4-propan-2-yloxyphenyl)-2,1-benzoxazole
SMILESCC(C)Oc1ccc(-c2ccc3noc(-c4ccc(OC(C)C)cc4)c3c2)cc1
InChIInChI=1S/C25H25NO3/c1-16(2)27-21-10-5-18(6-11-21)20-9-14-24-23(15-20)25(29-26-24)19-7-12-22(13-8-19)28-17(3)4/h5-17H,1-4H3
InChIKeySEOACUMDNJVDTB-UHFFFAOYSA-N
MW387.48 g/mol
LogP6.74
Rot. Bonds6

About 3,5-bis(4-propan-2-yloxyphenyl)-2,1-benzoxazole

3,5-bis(4-propan-2-yloxyphenyl)-2,1-benzoxazole (PubChem CID 134179645) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3,5-bis(4-propan-2-yloxyphenyl)-2,1-benzoxazole.

Molecular Properties

Compound Name3,5-bis(4-propan-2-yloxyphenyl)-2,1-benzoxazole
PubChem CID134179645
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name3,5-bis(4-propan-2-yloxyphenyl)-2,1-benzoxazole
SMILESCC(C)Oc1ccc(-c2ccc3noc(-c4ccc(OC(C)C)cc4)c3c2)cc1
InChIInChI=1S/C25H25NO3/c1-16(2)27-21-10-5-18(6-11-21)20-9-14-24-23(15-20)25(29-26-24)19-7-12-22(13-8-19)28-17(3)4/h5-17H,1-4H3
InChIKeySEOACUMDNJVDTB-UHFFFAOYSA-N
XLogP6.74
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-propan-2-yloxyphenyl)-2,1-benzoxazole?
The IUPAC name of 3,5-bis(4-propan-2-yloxyphenyl)-2,1-benzoxazole (CID 134179645) is 3,5-bis(4-propan-2-yloxyphenyl)-2,1-benzoxazole.
What is the SMILES notation for 3,5-bis(4-propan-2-yloxyphenyl)-2,1-benzoxazole?
The canonical SMILES for 3,5-bis(4-propan-2-yloxyphenyl)-2,1-benzoxazole is CC(C)Oc1ccc(-c2ccc3noc(-c4ccc(OC(C)C)cc4)c3c2)cc1.
What is the InChIKey of 3,5-bis(4-propan-2-yloxyphenyl)-2,1-benzoxazole?
The InChIKey is SEOACUMDNJVDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-16(2)27-21-10-5-18(6-11-21)20-9-14-24-23(15-20)25(29-26-24)19-7-12-22(13-8-19)28-17(3)4/h5-17H,1-4H3.
What are the key properties of 3,5-bis(4-propan-2-yloxyphenyl)-2,1-benzoxazole?
3,5-bis(4-propan-2-yloxyphenyl)-2,1-benzoxazole has a molecular weight of 387.48 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-propan-2-yloxyphenyl)-2,1-benzoxazole is sourced from PubChem (CID 134179645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).