3,5-dichloro-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-4-heptoxybenzamide

C29H26Cl2FNO4 — CID 18848177

IUPAC3,5-dichloro-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-4-heptoxybenzamide
SMILESCCCCCCCOc1c(Cl)cc(C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)cc1Cl
InChIInChI=1S/C29H26Cl2FNO4/c1-2-3-4-5-8-15-36-27-22(30)16-19(17-23(27)31)29(35)33-25-21-9-6-7-10-24(21)37-28(25)26(34)18-11-13-20(32)14-12-18/h6-7,9-14,16-17H,2-5,8,15H2,1H3,(H,33,35)
InChIKeyDOXXBQPRDWNPEH-UHFFFAOYSA-N
MW542.43 g/mol
LogP8.71
Rot. Bonds11

About 3,5-dichloro-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-4-heptoxybenzamide

3,5-dichloro-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-4-heptoxybenzamide (PubChem CID 18848177) has the molecular formula C29H26Cl2FNO4 and a molecular weight of 542.43 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-4-heptoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-4-heptoxybenzamide
PubChem CID18848177
Molecular FormulaC29H26Cl2FNO4
Molecular Weight542.43 g/mol
Exact Mass541.12
IUPAC Name3,5-dichloro-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-4-heptoxybenzamide
SMILESCCCCCCCOc1c(Cl)cc(C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)cc1Cl
InChIInChI=1S/C29H26Cl2FNO4/c1-2-3-4-5-8-15-36-27-22(30)16-19(17-23(27)31)29(35)33-25-21-9-6-7-10-24(21)37-28(25)26(34)18-11-13-20(32)14-12-18/h6-7,9-14,16-17H,2-5,8,15H2,1H3,(H,33,35)
InChIKeyDOXXBQPRDWNPEH-UHFFFAOYSA-N
XLogP8.71
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.43
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-4-heptoxy-N-[2-(4-methoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18848189
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
N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide
CID 19114904
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
3-butoxy-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18848018
N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-methylbenzamide
CID 4072165
N-[2-(3-chloro-4-ethoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18829831
N-[2-(3-chloro-4-ethoxybenzoyl)-1-benzofuran-3-yl]-2-(4-fluorophenoxy)acetamide
CID 18829862
4-chloro-N-[2-(3-chloro-4-ethoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18829839
(4-chlorophenyl)-[3-(octylamino)-1-benzofuran-2-yl]methanone
CID 110827004

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-4-heptoxybenzamide?
The IUPAC name of 3,5-dichloro-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-4-heptoxybenzamide (CID 18848177) is 3,5-dichloro-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-4-heptoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-4-heptoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-4-heptoxybenzamide is CCCCCCCOc1c(Cl)cc(C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-4-heptoxybenzamide?
The InChIKey is DOXXBQPRDWNPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2FNO4/c1-2-3-4-5-8-15-36-27-22(30)16-19(17-23(27)31)29(35)33-25-21-9-6-7-10-24(21)37-28(25)26(34)18-11-13-20(32)14-12-18/h6-7,9-14,16-17H,2-5,8,15H2,1H3,(H,33,35).
What are the key properties of 3,5-dichloro-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-4-heptoxybenzamide?
3,5-dichloro-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-4-heptoxybenzamide has a molecular weight of 542.43 g/mol, XLogP of 8.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-4-heptoxybenzamide is sourced from PubChem (CID 18848177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).