N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide

C27H22BrCl2NO5 — CID 19114904

IUPACN-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide
SMILESCCCCOc1c(Cl)cc(C(=O)Nc2c(C(=O)c3ccc(OC)c(Br)c3)oc3ccccc23)cc1Cl
InChIInChI=1S/C27H22BrCl2NO5/c1-3-4-11-35-25-19(29)13-16(14-20(25)30)27(33)31-23-17-7-5-6-8-21(17)36-26(23)24(32)15-9-10-22(34-2)18(28)12-15/h5-10,12-14H,3-4,11H2,1-2H3,(H,31,33)
InChIKeyQTQIDDJGQYXCCL-UHFFFAOYSA-N
MW591.29 g/mol
LogP8.17
Rot. Bonds9

About N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide

N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide (PubChem CID 19114904) has the molecular formula C27H22BrCl2NO5 and a molecular weight of 591.29 g/mol. Its IUPAC name is N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide
PubChem CID19114904
Molecular FormulaC27H22BrCl2NO5
Molecular Weight591.29 g/mol
Exact Mass589.01
IUPAC NameN-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide
SMILESCCCCOc1c(Cl)cc(C(=O)Nc2c(C(=O)c3ccc(OC)c(Br)c3)oc3ccccc23)cc1Cl
InChIInChI=1S/C27H22BrCl2NO5/c1-3-4-11-35-25-19(29)13-16(14-20(25)30)27(33)31-23-17-7-5-6-8-21(17)36-26(23)24(32)15-9-10-22(34-2)18(28)12-15/h5-10,12-14H,3-4,11H2,1-2H3,(H,31,33)
InChIKeyQTQIDDJGQYXCCL-UHFFFAOYSA-N
XLogP8.17
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.29
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-hexoxybenzamide
CID 18848207
N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide
CID 18848193
3,5-dichloro-4-heptoxy-N-[2-(4-methoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18848189
3-butoxy-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18848018
3,5-dichloro-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-4-heptoxybenzamide
CID 18848177
N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-3,5-dichloro-4-ethoxybenzamide
CID 3445856
3,5-dichloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-4-methoxybenzamide
CID 18848197
N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(4-chlorophenyl)acetamide
CID 139582504
N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(4-ethylphenoxy)acetamide
CID 19114877
N-[2-(3-chloro-4-ethoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18829831
N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(3,4-dimethylphenoxy)acetamide
CID 19114863
N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]thiophene-2-carboxamide
CID 19114824

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide?
The IUPAC name of N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide (CID 19114904) is N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide.
What is the SMILES notation for N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide?
The canonical SMILES for N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide is CCCCOc1c(Cl)cc(C(=O)Nc2c(C(=O)c3ccc(OC)c(Br)c3)oc3ccccc23)cc1Cl.
What is the InChIKey of N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide?
The InChIKey is QTQIDDJGQYXCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrCl2NO5/c1-3-4-11-35-25-19(29)13-16(14-20(25)30)27(33)31-23-17-7-5-6-8-21(17)36-26(23)24(32)15-9-10-22(34-2)18(28)12-15/h5-10,12-14H,3-4,11H2,1-2H3,(H,31,33).
What are the key properties of N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide?
N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide has a molecular weight of 591.29 g/mol, XLogP of 8.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide is sourced from PubChem (CID 19114904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).