[2-(1,3-benzoxazol-2-yl)-5-[(2-bromobenzoyl)amino]phenyl] 2-bromobenzoate

C27H16Br2N2O4 — CID 4190062

IUPAC[2-(1,3-benzoxazol-2-yl)-5-[(2-bromobenzoyl)amino]phenyl] 2-bromobenzoate
SMILESO=C(Nc1ccc(-c2nc3ccccc3o2)c(OC(=O)c2ccccc2Br)c1)c1ccccc1Br
InChIInChI=1S/C27H16Br2N2O4/c28-20-9-3-1-7-17(20)25(32)30-16-13-14-19(26-31-22-11-5-6-12-23(22)34-26)24(15-16)35-27(33)18-8-2-4-10-21(18)29/h1-15H,(H,30,32)
InChIKeyZNIGYYZELJDDGU-UHFFFAOYSA-N
MW592.24 g/mol
LogP7.49
Rot. Bonds5

About [2-(1,3-benzoxazol-2-yl)-5-[(2-bromobenzoyl)amino]phenyl] 2-bromobenzoate

[2-(1,3-benzoxazol-2-yl)-5-[(2-bromobenzoyl)amino]phenyl] 2-bromobenzoate (PubChem CID 4190062) has the molecular formula C27H16Br2N2O4 and a molecular weight of 592.24 g/mol. Its IUPAC name is [2-(1,3-benzoxazol-2-yl)-5-[(2-bromobenzoyl)amino]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-(1,3-benzoxazol-2-yl)-5-[(2-bromobenzoyl)amino]phenyl] 2-bromobenzoate
PubChem CID4190062
Molecular FormulaC27H16Br2N2O4
Molecular Weight592.24 g/mol
Exact Mass589.95
IUPAC Name[2-(1,3-benzoxazol-2-yl)-5-[(2-bromobenzoyl)amino]phenyl] 2-bromobenzoate
SMILESO=C(Nc1ccc(-c2nc3ccccc3o2)c(OC(=O)c2ccccc2Br)c1)c1ccccc1Br
InChIInChI=1S/C27H16Br2N2O4/c28-20-9-3-1-7-17(20)25(32)30-16-13-14-19(26-31-22-11-5-6-12-23(22)34-26)24(15-16)35-27(33)18-8-2-4-10-21(18)29/h1-15H,(H,30,32)
InChIKeyZNIGYYZELJDDGU-UHFFFAOYSA-N
XLogP7.49
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.24
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(1,3-benzoxazol-2-yl)-5-[(2-bromobenzoyl)amino]phenyl] 2-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1322845
2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid
CID 28692249
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
CID 135645663
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide
CID 2263361
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide
CID 17117177
N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)naphthalene-1-carboxamide
CID 3117204
2-bromo-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 135775696
2-chloro-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1126393
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methylbenzamide
CID 739837
[2-(1,3-benzoxazol-2-yl)phenyl] 2-nitrobenzoate
CID 101207304
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-(4-bromophenoxy)acetamide
CID 1362317
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-bromobenzamide
CID 110711791

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzoxazol-2-yl)-5-[(2-bromobenzoyl)amino]phenyl] 2-bromobenzoate?
The IUPAC name of [2-(1,3-benzoxazol-2-yl)-5-[(2-bromobenzoyl)amino]phenyl] 2-bromobenzoate (CID 4190062) is [2-(1,3-benzoxazol-2-yl)-5-[(2-bromobenzoyl)amino]phenyl] 2-bromobenzoate.
What is the SMILES notation for [2-(1,3-benzoxazol-2-yl)-5-[(2-bromobenzoyl)amino]phenyl] 2-bromobenzoate?
The canonical SMILES for [2-(1,3-benzoxazol-2-yl)-5-[(2-bromobenzoyl)amino]phenyl] 2-bromobenzoate is O=C(Nc1ccc(-c2nc3ccccc3o2)c(OC(=O)c2ccccc2Br)c1)c1ccccc1Br.
What is the InChIKey of [2-(1,3-benzoxazol-2-yl)-5-[(2-bromobenzoyl)amino]phenyl] 2-bromobenzoate?
The InChIKey is ZNIGYYZELJDDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Br2N2O4/c28-20-9-3-1-7-17(20)25(32)30-16-13-14-19(26-31-22-11-5-6-12-23(22)34-26)24(15-16)35-27(33)18-8-2-4-10-21(18)29/h1-15H,(H,30,32).
What are the key properties of [2-(1,3-benzoxazol-2-yl)-5-[(2-bromobenzoyl)amino]phenyl] 2-bromobenzoate?
[2-(1,3-benzoxazol-2-yl)-5-[(2-bromobenzoyl)amino]phenyl] 2-bromobenzoate has a molecular weight of 592.24 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzoxazol-2-yl)-5-[(2-bromobenzoyl)amino]phenyl] 2-bromobenzoate is sourced from PubChem (CID 4190062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).