N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-butoxybenzamide

C26H25BrN2O3 — CID 17162837

IUPACN-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(CC)cc(Br)c4o3)cc2)cc1
InChIInChI=1S/C26H25BrN2O3/c1-3-5-14-31-21-12-8-18(9-13-21)25(30)28-20-10-6-19(7-11-20)26-29-23-16-17(4-2)15-22(27)24(23)32-26/h6-13,15-16H,3-5,14H2,1-2H3,(H,28,30)
InChIKeyBQLMAHATYAVOPM-UHFFFAOYSA-N
MW493.40 g/mol
LogP7.25
Rot. Bonds8

About N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-butoxybenzamide

N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-butoxybenzamide (PubChem CID 17162837) has the molecular formula C26H25BrN2O3 and a molecular weight of 493.40 g/mol. Its IUPAC name is N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-butoxybenzamide.

Molecular Properties

Compound NameN-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-butoxybenzamide
PubChem CID17162837
Molecular FormulaC26H25BrN2O3
Molecular Weight493.40 g/mol
Exact Mass492.10
IUPAC NameN-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(CC)cc(Br)c4o3)cc2)cc1
InChIInChI=1S/C26H25BrN2O3/c1-3-5-14-31-21-12-8-18(9-13-21)25(30)28-20-10-6-19(7-11-20)26-29-23-16-17(4-2)15-22(27)24(23)32-26/h6-13,15-16H,3-5,14H2,1-2H3,(H,28,30)
InChIKeyBQLMAHATYAVOPM-UHFFFAOYSA-N
XLogP7.25
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 57.25
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

N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-methoxybenzamide
CID 17162820
N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-methylphenoxy)acetamide
CID 17162933
N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide
CID 17162877
5-bromo-N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-1-carboxamide
CID 17162887
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide
CID 3399049
4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3877415
4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide
CID 23095104
N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-fluorophenoxy)acetamide
CID 17162958
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide
CID 4633917
4-ethyl-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 29243131
N-(4-heptoxyphenyl)-4-(4-methoxyphenyl)benzamide
CID 101044220
sodium 4-[(4-butoxybenzoyl)amino]benzoate
CID 23690385

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-butoxybenzamide?
The IUPAC name of N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-butoxybenzamide (CID 17162837) is N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-butoxybenzamide.
What is the SMILES notation for N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-butoxybenzamide?
The canonical SMILES for N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-butoxybenzamide is CCCCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(CC)cc(Br)c4o3)cc2)cc1.
What is the InChIKey of N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-butoxybenzamide?
The InChIKey is BQLMAHATYAVOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O3/c1-3-5-14-31-21-12-8-18(9-13-21)25(30)28-20-10-6-19(7-11-20)26-29-23-16-17(4-2)15-22(27)24(23)32-26/h6-13,15-16H,3-5,14H2,1-2H3,(H,28,30).
What are the key properties of N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-butoxybenzamide?
N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-butoxybenzamide has a molecular weight of 493.40 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-butoxybenzamide is sourced from PubChem (CID 17162837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).