octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate

C32H45NO4 — CID 19795413

IUPACoctyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate
SMILESCCCCCCCCCCOc1ccc(-c2nc3cc(C(=O)OCCCCCCCC)ccc3o2)cc1
InChIInChI=1S/C32H45NO4/c1-3-5-7-9-11-12-14-15-23-35-28-20-17-26(18-21-28)31-33-29-25-27(19-22-30(29)37-31)32(34)36-24-16-13-10-8-6-4-2/h17-22,25H,3-16,23-24H2,1-2H3
InChIKeyLVMDOZQDBUURCL-UHFFFAOYSA-N
MW507.72 g/mol
LogP9.53
Rot. Bonds19

About octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate

octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate (PubChem CID 19795413) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Nameoctyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate
PubChem CID19795413
Molecular FormulaC32H45NO4
Molecular Weight507.72 g/mol
Exact Mass507.33
IUPAC Nameoctyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate
SMILESCCCCCCCCCCOc1ccc(-c2nc3cc(C(=O)OCCCCCCCC)ccc3o2)cc1
InChIInChI=1S/C32H45NO4/c1-3-5-7-9-11-12-14-15-23-35-28-20-17-26(18-21-28)31-33-29-25-27(19-22-30(29)37-31)32(34)36-24-16-13-10-8-6-4-2/h17-22,25H,3-16,23-24H2,1-2H3
InChIKeyLVMDOZQDBUURCL-UHFFFAOYSA-N
XLogP9.53
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole
CID 19021149
2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole
CID 102132367
octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 102137833
2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole
CID 102448908
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide
CID 4633917
2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 135294656
4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3877415
4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3126596
4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide
CID 23095104
[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911
2-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenoxy]acetamide
CID 91678694

Frequently Asked Questions

What is the IUPAC name of octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate (CID 19795413) is octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate is CCCCCCCCCCOc1ccc(-c2nc3cc(C(=O)OCCCCCCCC)ccc3o2)cc1.
What is the InChIKey of octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate?
The InChIKey is LVMDOZQDBUURCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO4/c1-3-5-7-9-11-12-14-15-23-35-28-20-17-26(18-21-28)31-33-29-25-27(19-22-30(29)37-31)32(34)36-24-16-13-10-8-6-4-2/h17-22,25H,3-16,23-24H2,1-2H3.
What are the key properties of octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate?
octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate has a molecular weight of 507.72 g/mol, XLogP of 9.53, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 19795413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).