N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-chloro-3-nitrobenzamide

C22H12BrClN2O5 — CID 3445710

IUPACN-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-chloro-3-nitrobenzamide
SMILESO=C(Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H12BrClN2O5/c23-14-8-5-12(6-9-14)20(27)21-19(15-3-1-2-4-18(15)31-21)25-22(28)13-7-10-16(24)17(11-13)26(29)30/h1-11H,(H,25,28)
InChIKeyDIAXYPMAWZRZGQ-UHFFFAOYSA-N
MW499.70 g/mol
LogP6.24
Rot. Bonds5

About N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-chloro-3-nitrobenzamide

N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-chloro-3-nitrobenzamide (PubChem CID 3445710) has the molecular formula C22H12BrClN2O5 and a molecular weight of 499.70 g/mol. Its IUPAC name is N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-chloro-3-nitrobenzamide
PubChem CID3445710
Molecular FormulaC22H12BrClN2O5
Molecular Weight499.70 g/mol
Exact Mass497.96
IUPAC NameN-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-chloro-3-nitrobenzamide
SMILESO=C(Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H12BrClN2O5/c23-14-8-5-12(6-9-14)20(27)21-19(15-3-1-2-4-18(15)31-21)25-22(28)13-7-10-16(24)17(11-13)26(29)30/h1-11H,(H,25,28)
InChIKeyDIAXYPMAWZRZGQ-UHFFFAOYSA-N
XLogP6.24
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-3-nitrobenzamide
CID 18847930
N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-3,5-dichloro-4-ethoxybenzamide
CID 3445856
N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide
CID 18848193
3-[(4-methyl-3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide
CID 7385755
N-(5-bromo-2-chlorophenyl)-4-chloro-3-nitrobenzamide
CID 62908558
N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]furan-2-carboxamide
CID 4281017
N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-nitrobenzamide
CID 1423526
N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 3445915
N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-(2-methylpropoxy)benzamide
CID 4092513
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]pentanamide
CID 4289356
4-chloro-3-nitrobenzohydrazide
CID 3704353

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-chloro-3-nitrobenzamide?
The IUPAC name of N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-chloro-3-nitrobenzamide (CID 3445710) is N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-chloro-3-nitrobenzamide is O=C(Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-chloro-3-nitrobenzamide?
The InChIKey is DIAXYPMAWZRZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrClN2O5/c23-14-8-5-12(6-9-14)20(27)21-19(15-3-1-2-4-18(15)31-21)25-22(28)13-7-10-16(24)17(11-13)26(29)30/h1-11H,(H,25,28).
What are the key properties of N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-chloro-3-nitrobenzamide?
N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-chloro-3-nitrobenzamide has a molecular weight of 499.70 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 3445710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).