3-(3-chloropropanoylamino)-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide

C18H13ClF2N2O3 — CID 7501910

IUPAC3-(3-chloropropanoylamino)-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide
SMILESO=C(CCCl)Nc1c(C(=O)Nc2ccc(F)c(F)c2)oc2ccccc12
InChIInChI=1S/C18H13ClF2N2O3/c19-8-7-15(24)23-16-11-3-1-2-4-14(11)26-17(16)18(25)22-10-5-6-12(20)13(21)9-10/h1-6,9H,7-8H2,(H,22,25)(H,23,24)
InChIKeyKRSMWRRXEOHNAV-UHFFFAOYSA-N
MW378.76 g/mol
LogP4.53
Rot. Bonds5

About 3-(3-chloropropanoylamino)-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide

3-(3-chloropropanoylamino)-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide (PubChem CID 7501910) has the molecular formula C18H13ClF2N2O3 and a molecular weight of 378.76 g/mol. Its IUPAC name is 3-(3-chloropropanoylamino)-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(3-chloropropanoylamino)-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide
PubChem CID7501910
Molecular FormulaC18H13ClF2N2O3
Molecular Weight378.76 g/mol
Exact Mass378.06
IUPAC Name3-(3-chloropropanoylamino)-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide
SMILESO=C(CCCl)Nc1c(C(=O)Nc2ccc(F)c(F)c2)oc2ccccc12
InChIInChI=1S/C18H13ClF2N2O3/c19-8-7-15(24)23-16-11-3-1-2-4-14(11)26-17(16)18(25)22-10-5-6-12(20)13(21)9-10/h1-6,9H,7-8H2,(H,22,25)(H,23,24)
InChIKeyKRSMWRRXEOHNAV-UHFFFAOYSA-N
XLogP4.53
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.76
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide
CID 7501898
3-(3-chloropropanoylamino)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 7159781
3-benzamido-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide
CID 7204931
3-[(2-cyclopentylacetyl)amino]-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide
CID 7501903
N-(3,4-difluorophenyl)-3-(2-ethylbutanoylamino)-1-benzofuran-2-carboxamide
CID 7501899
3-(butanoylamino)-N-(4-fluorophenyl)-1-benzofuran-2-carboxamide
CID 7117000
N-(3,4-difluorophenyl)-3-[[2-(3-methylphenoxy)acetyl]amino]-1-benzofuran-2-carboxamide
CID 16817822
N-(3,4-difluorophenyl)-3-(3-phenylprop-2-enoylamino)-1-benzofuran-2-carboxamide
CID 71962835
N-(3-chloro-4-fluorophenyl)-3-[(2-ethoxyacetyl)amino]-1-benzofuran-2-carboxamide
CID 7200193
N-(3-chloro-4-fluorophenyl)-3-(cyclopropanecarbonylamino)-1-benzofuran-2-carboxamide
CID 7200191
N-(3-chloro-4-fluorophenyl)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide
CID 16817718
N-(3,4-dimethylphenyl)-3-(propanoylamino)-1-benzofuran-2-carboxamide
CID 7204937

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropanoylamino)-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(3-chloropropanoylamino)-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide (CID 7501910) is 3-(3-chloropropanoylamino)-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(3-chloropropanoylamino)-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(3-chloropropanoylamino)-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide is O=C(CCCl)Nc1c(C(=O)Nc2ccc(F)c(F)c2)oc2ccccc12.
What is the InChIKey of 3-(3-chloropropanoylamino)-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide?
The InChIKey is KRSMWRRXEOHNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2O3/c19-8-7-15(24)23-16-11-3-1-2-4-14(11)26-17(16)18(25)22-10-5-6-12(20)13(21)9-10/h1-6,9H,7-8H2,(H,22,25)(H,23,24).
What are the key properties of 3-(3-chloropropanoylamino)-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide?
3-(3-chloropropanoylamino)-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide has a molecular weight of 378.76 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropanoylamino)-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 7501910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).