[3-amino-6-[3-(isocyanomethyl)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone

C23H14ClFN2O2 — CID 59691973

IUPAC[3-amino-6-[3-(isocyanomethyl)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
SMILES[C-]#[N+]Cc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1
InChIInChI=1S/C23H14ClFN2O2/c1-27-12-13-3-2-4-14(9-13)15-5-7-18-20(10-15)29-23(21(18)26)22(28)17-8-6-16(25)11-19(17)24/h2-11H,12,26H2
InChIKeyJAHDWFXGTLQIAG-UHFFFAOYSA-N
MW404.83 g/mol
LogP6.12
Rot. Bonds4

About [3-amino-6-[3-(isocyanomethyl)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone

[3-amino-6-[3-(isocyanomethyl)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone (PubChem CID 59691973) has the molecular formula C23H14ClFN2O2 and a molecular weight of 404.83 g/mol. Its IUPAC name is [3-amino-6-[3-(isocyanomethyl)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-6-[3-(isocyanomethyl)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
PubChem CID59691973
Molecular FormulaC23H14ClFN2O2
Molecular Weight404.83 g/mol
Exact Mass404.07
IUPAC Name[3-amino-6-[3-(isocyanomethyl)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
SMILES[C-]#[N+]Cc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1
InChIInChI=1S/C23H14ClFN2O2/c1-27-12-13-3-2-4-14(9-13)15-5-7-18-20(10-15)29-23(21(18)26)22(28)17-8-6-16(25)11-19(17)24/h2-11H,12,26H2
InChIKeyJAHDWFXGTLQIAG-UHFFFAOYSA-N
XLogP6.12
TPSA60.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.83
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-[3-(isocyanomethyl)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone?
The IUPAC name of [3-amino-6-[3-(isocyanomethyl)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone (CID 59691973) is [3-amino-6-[3-(isocyanomethyl)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [3-amino-6-[3-(isocyanomethyl)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [3-amino-6-[3-(isocyanomethyl)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone is [C-]#[N+]Cc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1.
What is the InChIKey of [3-amino-6-[3-(isocyanomethyl)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone?
The InChIKey is JAHDWFXGTLQIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFN2O2/c1-27-12-13-3-2-4-14(9-13)15-5-7-18-20(10-15)29-23(21(18)26)22(28)17-8-6-16(25)11-19(17)24/h2-11H,12,26H2.
What are the key properties of [3-amino-6-[3-(isocyanomethyl)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone?
[3-amino-6-[3-(isocyanomethyl)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone has a molecular weight of 404.83 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-[3-(isocyanomethyl)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 59691973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).