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

C22H17BrN2O4 — CID 135645663

IUPACN-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1Br
InChIInChI=1S/C22H17BrN2O4/c1-2-28-19-10-7-13(11-16(19)23)21(27)24-14-8-9-18(26)15(12-14)22-25-17-5-3-4-6-20(17)29-22/h3-12,26H,2H2,1H3,(H,24,27)
InChIKeyDCHOSZQTNOXDJD-UHFFFAOYSA-N
MW453.29 g/mol
LogP5.61
Rot. Bonds5

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

N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide (PubChem CID 135645663) has the molecular formula C22H17BrN2O4 and a molecular weight of 453.29 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
PubChem CID135645663
Molecular FormulaC22H17BrN2O4
Molecular Weight453.29 g/mol
Exact Mass452.04
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1Br
InChIInChI=1S/C22H17BrN2O4/c1-2-28-19-10-7-13(11-16(19)23)21(27)24-14-8-9-18(26)15(12-14)22-25-17-5-3-4-6-20(17)29-22/h3-12,26H,2H2,1H3,(H,24,27)
InChIKeyDCHOSZQTNOXDJD-UHFFFAOYSA-N
XLogP5.61
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.29
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide
CID 2263361
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
CID 2263777
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364043
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-tert-butylbenzamide
CID 2263263
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide;hydrate
CID 21211873
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-(2-methylpropoxy)benzamide
CID 135645665
3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23989690
3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide
CID 73254674
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide
CID 2279820
3-chloro-4-ethoxy-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 5346346
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-1,3-benzodioxole-5-carboxamide
CID 135645667
3-bromo-4-ethoxy-N-(2-oxochromen-6-yl)benzamide
CID 40607334

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide (CID 135645663) is N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1Br.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide?
The InChIKey is DCHOSZQTNOXDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O4/c1-2-28-19-10-7-13(11-16(19)23)21(27)24-14-8-9-18(26)15(12-14)22-25-17-5-3-4-6-20(17)29-22/h3-12,26H,2H2,1H3,(H,24,27).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide?
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide has a molecular weight of 453.29 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide is sourced from PubChem (CID 135645663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).