4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide

C28H30N2O3 — CID 3877415

IUPAC4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)cc1
InChIInChI=1S/C28H30N2O3/c1-5-6-17-32-23-14-9-19(10-15-23)26(31)29-22-13-16-25-24(18-22)30-27(33-25)20-7-11-21(12-8-20)28(2,3)4/h7-16,18H,5-6,17H2,1-4H3,(H,29,31)
InChIKeyUKJUBZQCODYRBG-UHFFFAOYSA-N
MW442.56 g/mol
LogP7.22
Rot. Bonds7

About 4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide

4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide (PubChem CID 3877415) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide
PubChem CID3877415
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)cc1
InChIInChI=1S/C28H30N2O3/c1-5-6-17-32-23-14-9-19(10-15-23)26(31)29-22-13-16-25-24(18-22)30-27(33-25)20-7-11-21(12-8-20)28(2,3)4/h7-16,18H,5-6,17H2,1-4H3,(H,29,31)
InChIKeyUKJUBZQCODYRBG-UHFFFAOYSA-N
XLogP7.22
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide
CID 23095104
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide
CID 3399049
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide
CID 4633917
N-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-4-propoxybenzamide
CID 23937296
4-ethyl-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 29243131
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-(2-methylpropoxy)benzamide
CID 1015710
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17172258
4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3126596
4-tert-butyl-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23960249
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 15994544
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-4-carboxamide
CID 25187792

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide?
The IUPAC name of 4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide (CID 3877415) is 4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide.
What is the SMILES notation for 4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide?
The canonical SMILES for 4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide is CCCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)cc1.
What is the InChIKey of 4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide?
The InChIKey is UKJUBZQCODYRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-5-6-17-32-23-14-9-19(10-15-23)26(31)29-22-13-16-25-24(18-22)30-27(33-25)20-7-11-21(12-8-20)28(2,3)4/h7-16,18H,5-6,17H2,1-4H3,(H,29,31).
What are the key properties of 4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide?
4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide has a molecular weight of 442.56 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide is sourced from PubChem (CID 3877415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).