4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide

C24H27FN4O4 — CID 173076182

IUPAC4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide
SMILES[H]/N=C(\C=C/NC)NC(=O)c1cc(Oc2ccc(C(=O)N(C)C)c(F)c2)c2c(c1)OC(C)(C)C2
InChIInChI=1S/C24H27FN4O4/c1-24(2)13-17-19(32-15-6-7-16(18(25)12-15)23(31)29(4)5)10-14(11-20(17)33-24)22(30)28-21(26)8-9-27-3/h6-12,27H,13H2,1-5H3,(H2,26,28,30)/b9-8-
InChIKeyKAITZKUHEFRFMS-HJWRWDBZSA-N
MW454.50 g/mol
LogP3.47
Rot. Bonds6

About 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide

4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide (PubChem CID 173076182) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide
PubChem CID173076182
Molecular FormulaC24H27FN4O4
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide
SMILES[H]/N=C(\C=C/NC)NC(=O)c1cc(Oc2ccc(C(=O)N(C)C)c(F)c2)c2c(c1)OC(C)(C)C2
InChIInChI=1S/C24H27FN4O4/c1-24(2)13-17-19(32-15-6-7-16(18(25)12-15)23(31)29(4)5)10-14(11-20(17)33-24)22(30)28-21(26)8-9-27-3/h6-12,27H,13H2,1-5H3,(H2,26,28,30)/b9-8-
InChIKeyKAITZKUHEFRFMS-HJWRWDBZSA-N
XLogP3.47
TPSA103.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide?
The IUPAC name of 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide (CID 173076182) is 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide.
What is the SMILES notation for 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide?
The canonical SMILES for 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide is [H]/N=C(\C=C/NC)NC(=O)c1cc(Oc2ccc(C(=O)N(C)C)c(F)c2)c2c(c1)OC(C)(C)C2.
What is the InChIKey of 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide?
The InChIKey is KAITZKUHEFRFMS-HJWRWDBZSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-24(2)13-17-19(32-15-6-7-16(18(25)12-15)23(31)29(4)5)10-14(11-20(17)33-24)22(30)28-21(26)8-9-27-3/h6-12,27H,13H2,1-5H3,(H2,26,28,30)/b9-8-.
What are the key properties of 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide?
4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide has a molecular weight of 454.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide is sourced from PubChem (CID 173076182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).