4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide

C28H30N2O3 — CID 3126596

IUPAC4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1
InChIInChI=1S/C28H30N2O3/c1-3-4-5-6-7-17-32-24-14-12-21(13-15-24)27(31)29-23-10-8-9-22(19-23)28-30-25-18-20(2)11-16-26(25)33-28/h8-16,18-19H,3-7,17H2,1-2H3,(H,29,31)
InChIKeyCJVIUIUGQWQOJJ-UHFFFAOYSA-N
MW442.56 g/mol
LogP7.40
Rot. Bonds10

About 4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide

4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide (PubChem CID 3126596) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
PubChem CID3126596
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1
InChIInChI=1S/C28H30N2O3/c1-3-4-5-6-7-17-32-24-14-12-21(13-15-24)27(31)29-23-10-8-9-22(19-23)28-30-25-18-20(2)11-16-26(25)33-28/h8-16,18-19H,3-7,17H2,1-2H3,(H,29,31)
InChIKeyCJVIUIUGQWQOJJ-UHFFFAOYSA-N
XLogP7.40
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 57.40
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-fluoro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 696909
N-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-4-propoxybenzamide
CID 23937296
4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3877415
6-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
CID 87680363
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-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17113508
4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide
CID 23095104
N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-propoxybenzamide
CID 2285189
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-propoxybenzamide
CID 17359643
N-(3-heptoxyphenyl)-4-methylbenzamide
CID 17138098

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide?
The IUPAC name of 4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide (CID 3126596) is 4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide?
The canonical SMILES for 4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide is CCCCCCCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1.
What is the InChIKey of 4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide?
The InChIKey is CJVIUIUGQWQOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-3-4-5-6-7-17-32-24-14-12-21(13-15-24)27(31)29-23-10-8-9-22(19-23)28-30-25-18-20(2)11-16-26(25)33-28/h8-16,18-19H,3-7,17H2,1-2H3,(H,29,31).
What are the key properties of 4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide?
4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide has a molecular weight of 442.56 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 3126596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).