3-[(2-chloro-6-fluorobenzoyl)amino]-N-(3,4-dimethylphenyl)-1-benzofuran-2-carboxamide

C24H18ClFN2O3 — CID 16817893

IUPAC3-[(2-chloro-6-fluorobenzoyl)amino]-N-(3,4-dimethylphenyl)-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2c(F)cccc2Cl)cc1C
InChIInChI=1S/C24H18ClFN2O3/c1-13-10-11-15(12-14(13)2)27-24(30)22-21(16-6-3-4-9-19(16)31-22)28-23(29)20-17(25)7-5-8-18(20)26/h3-12H,1-2H3,(H,27,30)(H,28,29)
InChIKeyLXABIHGSAMFZLG-UHFFFAOYSA-N
MW436.87 g/mol
LogP6.35
Rot. Bonds4

About 3-[(2-chloro-6-fluorobenzoyl)amino]-N-(3,4-dimethylphenyl)-1-benzofuran-2-carboxamide

3-[(2-chloro-6-fluorobenzoyl)amino]-N-(3,4-dimethylphenyl)-1-benzofuran-2-carboxamide (PubChem CID 16817893) has the molecular formula C24H18ClFN2O3 and a molecular weight of 436.87 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorobenzoyl)amino]-N-(3,4-dimethylphenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorobenzoyl)amino]-N-(3,4-dimethylphenyl)-1-benzofuran-2-carboxamide
PubChem CID16817893
Molecular FormulaC24H18ClFN2O3
Molecular Weight436.87 g/mol
Exact Mass436.10
IUPAC Name3-[(2-chloro-6-fluorobenzoyl)amino]-N-(3,4-dimethylphenyl)-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2c(F)cccc2Cl)cc1C
InChIInChI=1S/C24H18ClFN2O3/c1-13-10-11-15(12-14(13)2)27-24(30)22-21(16-6-3-4-9-19(16)31-22)28-23(29)20-17(25)7-5-8-18(20)26/h3-12H,1-2H3,(H,27,30)(H,28,29)
InChIKeyLXABIHGSAMFZLG-UHFFFAOYSA-N
XLogP6.35
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.87
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorobenzoyl)amino]-N-(3,4-dimethylphenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-[(2-chloro-6-fluorobenzoyl)amino]-N-(3,4-dimethylphenyl)-1-benzofuran-2-carboxamide (CID 16817893) is 3-[(2-chloro-6-fluorobenzoyl)amino]-N-(3,4-dimethylphenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-[(2-chloro-6-fluorobenzoyl)amino]-N-(3,4-dimethylphenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-[(2-chloro-6-fluorobenzoyl)amino]-N-(3,4-dimethylphenyl)-1-benzofuran-2-carboxamide is Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2c(F)cccc2Cl)cc1C.
What is the InChIKey of 3-[(2-chloro-6-fluorobenzoyl)amino]-N-(3,4-dimethylphenyl)-1-benzofuran-2-carboxamide?
The InChIKey is LXABIHGSAMFZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O3/c1-13-10-11-15(12-14(13)2)27-24(30)22-21(16-6-3-4-9-19(16)31-22)28-23(29)20-17(25)7-5-8-18(20)26/h3-12H,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 3-[(2-chloro-6-fluorobenzoyl)amino]-N-(3,4-dimethylphenyl)-1-benzofuran-2-carboxamide?
3-[(2-chloro-6-fluorobenzoyl)amino]-N-(3,4-dimethylphenyl)-1-benzofuran-2-carboxamide has a molecular weight of 436.87 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorobenzoyl)amino]-N-(3,4-dimethylphenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16817893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).