5-(3-carbamoyl-4-methoxyphenyl)-6-(diethylamino)-2-[4-(3-fluorophenoxy)phenyl]-N-methyl-1-benzofuran-3-carboxamide

C34H32FN3O5 — CID 118586895

IUPAC5-(3-carbamoyl-4-methoxyphenyl)-6-(diethylamino)-2-[4-(3-fluorophenoxy)phenyl]-N-methyl-1-benzofuran-3-carboxamide
SMILESCCN(CC)c1cc2oc(-c3ccc(Oc4cccc(F)c4)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(N)=O)c1
InChIInChI=1S/C34H32FN3O5/c1-5-38(6-2)28-19-30-26(18-25(28)21-12-15-29(41-4)27(16-21)33(36)39)31(34(40)37-3)32(43-30)20-10-13-23(14-11-20)42-24-9-7-8-22(35)17-24/h7-19H,5-6H2,1-4H3,(H2,36,39)(H,37,40)
InChIKeyUEPAVMZPMRQWBA-UHFFFAOYSA-N
MW581.64 g/mol
LogP7.01
Rot. Bonds10

About 5-(3-carbamoyl-4-methoxyphenyl)-6-(diethylamino)-2-[4-(3-fluorophenoxy)phenyl]-N-methyl-1-benzofuran-3-carboxamide

5-(3-carbamoyl-4-methoxyphenyl)-6-(diethylamino)-2-[4-(3-fluorophenoxy)phenyl]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 118586895) has the molecular formula C34H32FN3O5 and a molecular weight of 581.64 g/mol. Its IUPAC name is 5-(3-carbamoyl-4-methoxyphenyl)-6-(diethylamino)-2-[4-(3-fluorophenoxy)phenyl]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-(3-carbamoyl-4-methoxyphenyl)-6-(diethylamino)-2-[4-(3-fluorophenoxy)phenyl]-N-methyl-1-benzofuran-3-carboxamide
PubChem CID118586895
Molecular FormulaC34H32FN3O5
Molecular Weight581.64 g/mol
Exact Mass581.23
IUPAC Name5-(3-carbamoyl-4-methoxyphenyl)-6-(diethylamino)-2-[4-(3-fluorophenoxy)phenyl]-N-methyl-1-benzofuran-3-carboxamide
SMILESCCN(CC)c1cc2oc(-c3ccc(Oc4cccc(F)c4)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(N)=O)c1
InChIInChI=1S/C34H32FN3O5/c1-5-38(6-2)28-19-30-26(18-25(28)21-12-15-29(41-4)27(16-21)33(36)39)31(34(40)37-3)32(43-30)20-10-13-23(14-11-20)42-24-9-7-8-22(35)17-24/h7-19H,5-6H2,1-4H3,(H2,36,39)(H,37,40)
InChIKeyUEPAVMZPMRQWBA-UHFFFAOYSA-N
XLogP7.01
TPSA107.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-carbamoyl-4-methoxyphenyl)-6-(diethylamino)-2-[4-(3-fluorophenoxy)phenyl]-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-(3-carbamoyl-4-methoxyphenyl)-6-(diethylamino)-2-[4-(3-fluorophenoxy)phenyl]-N-methyl-1-benzofuran-3-carboxamide (CID 118586895) is 5-(3-carbamoyl-4-methoxyphenyl)-6-(diethylamino)-2-[4-(3-fluorophenoxy)phenyl]-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-(3-carbamoyl-4-methoxyphenyl)-6-(diethylamino)-2-[4-(3-fluorophenoxy)phenyl]-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-(3-carbamoyl-4-methoxyphenyl)-6-(diethylamino)-2-[4-(3-fluorophenoxy)phenyl]-N-methyl-1-benzofuran-3-carboxamide is CCN(CC)c1cc2oc(-c3ccc(Oc4cccc(F)c4)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(N)=O)c1.
What is the InChIKey of 5-(3-carbamoyl-4-methoxyphenyl)-6-(diethylamino)-2-[4-(3-fluorophenoxy)phenyl]-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is UEPAVMZPMRQWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O5/c1-5-38(6-2)28-19-30-26(18-25(28)21-12-15-29(41-4)27(16-21)33(36)39)31(34(40)37-3)32(43-30)20-10-13-23(14-11-20)42-24-9-7-8-22(35)17-24/h7-19H,5-6H2,1-4H3,(H2,36,39)(H,37,40).
What are the key properties of 5-(3-carbamoyl-4-methoxyphenyl)-6-(diethylamino)-2-[4-(3-fluorophenoxy)phenyl]-N-methyl-1-benzofuran-3-carboxamide?
5-(3-carbamoyl-4-methoxyphenyl)-6-(diethylamino)-2-[4-(3-fluorophenoxy)phenyl]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 581.64 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carbamoyl-4-methoxyphenyl)-6-(diethylamino)-2-[4-(3-fluorophenoxy)phenyl]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 118586895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).