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

C24H21BrN2O4 — CID 3399049

IUPACN-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1
InChIInChI=1S/C24H21BrN2O4/c1-2-3-12-30-18-8-4-15(5-9-18)23(29)26-17-7-11-22-20(14-17)27-24(31-22)16-6-10-21(28)19(25)13-16/h4-11,13-14,28H,2-3,12H2,1H3,(H,26,29)
InChIKeyHOODQBZGYVOJSG-UHFFFAOYSA-N
MW481.35 g/mol
LogP6.39
Rot. Bonds7

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

N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide (PubChem CID 3399049) has the molecular formula C24H21BrN2O4 and a molecular weight of 481.35 g/mol. Its IUPAC name is N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide
PubChem CID3399049
Molecular FormulaC24H21BrN2O4
Molecular Weight481.35 g/mol
Exact Mass480.07
IUPAC NameN-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1
InChIInChI=1S/C24H21BrN2O4/c1-2-3-12-30-18-8-4-15(5-9-18)23(29)26-17-7-11-22-20(14-17)27-24(31-22)16-6-10-21(28)19(25)13-16/h4-11,13-14,28H,2-3,12H2,1H3,(H,26,29)
InChIKeyHOODQBZGYVOJSG-UHFFFAOYSA-N
XLogP6.39
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
CID 1002508
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 3400844
N-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-4-propoxybenzamide
CID 23937296
3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23989690
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
CID 3804335
4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3126596
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide
CID 4633917
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 3399143
N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-butoxybenzamide
CID 17162837
4-ethyl-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 29243131

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide?
The IUPAC name of N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide (CID 3399049) is N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide.
What is the SMILES notation for N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide?
The canonical SMILES for N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide is CCCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1.
What is the InChIKey of N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide?
The InChIKey is HOODQBZGYVOJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O4/c1-2-3-12-30-18-8-4-15(5-9-18)23(29)26-17-7-11-22-20(14-17)27-24(31-22)16-6-10-21(28)19(25)13-16/h4-11,13-14,28H,2-3,12H2,1H3,(H,26,29).
What are the key properties of N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide?
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide has a molecular weight of 481.35 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide is sourced from PubChem (CID 3399049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).