2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide

C31H33FN2O5 — CID 91156050

IUPAC2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
SMILESCCC(O)COc1ccc(C(=O)NCC(C)C)cc1Cc1ccc2oc(-c3ccc(F)cc3)c(C(N)=O)c2c1
InChIInChI=1S/C31H33FN2O5/c1-4-24(35)17-38-26-12-8-21(31(37)34-16-18(2)3)15-22(26)13-19-5-11-27-25(14-19)28(30(33)36)29(39-27)20-6-9-23(32)10-7-20/h5-12,14-15,18,24,35H,4,13,16-17H2,1-3H3,(H2,33,36)(H,34,37)
InChIKeyLSMFUDLJCSACHC-UHFFFAOYSA-N
MW532.61 g/mol
LogP5.46
Rot. Bonds11

About 2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide (PubChem CID 91156050) has the molecular formula C31H33FN2O5 and a molecular weight of 532.61 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
PubChem CID91156050
Molecular FormulaC31H33FN2O5
Molecular Weight532.61 g/mol
Exact Mass532.24
IUPAC Name2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
SMILESCCC(O)COc1ccc(C(=O)NCC(C)C)cc1Cc1ccc2oc(-c3ccc(F)cc3)c(C(N)=O)c2c1
InChIInChI=1S/C31H33FN2O5/c1-4-24(35)17-38-26-12-8-21(31(37)34-16-18(2)3)15-22(26)13-19-5-11-27-25(14-19)28(30(33)36)29(39-27)20-6-9-23(32)10-7-20/h5-12,14-15,18,24,35H,4,13,16-17H2,1-3H3,(H2,33,36)(H,34,37)
InChIKeyLSMFUDLJCSACHC-UHFFFAOYSA-N
XLogP5.46
TPSA114.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-5-[[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 91152519
2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide
CID 91291082
2-(4-fluorophenyl)-5-[[4-[2-(hydroxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 90709996
2-(4-fluorophenyl)-5-[[4-[2-(methoxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 91589120
2-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275173
2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide
CID 91145313
2-(4-fluorophenyl)-5-[2-methoxy-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275674
2-(4-fluorophenyl)-5-[2-hydroxy-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275349
2-(4-fluorophenyl)-N-methyl-5-[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]-1-benzofuran-3-carboxamide
CID 59275396
2-(4-fluorophenyl)-N-methyl-5-[5-(2-methylpropylcarbamoyl)-2-(2-pyridin-2-ylethoxy)phenyl]-1-benzofuran-3-carboxamide
CID 59275453
2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide
CID 91556630
5-[4-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275720

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide (CID 91156050) is 2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide is CCC(O)COc1ccc(C(=O)NCC(C)C)cc1Cc1ccc2oc(-c3ccc(F)cc3)c(C(N)=O)c2c1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide?
The InChIKey is LSMFUDLJCSACHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O5/c1-4-24(35)17-38-26-12-8-21(31(37)34-16-18(2)3)15-22(26)13-19-5-11-27-25(14-19)28(30(33)36)29(39-27)20-6-9-23(32)10-7-20/h5-12,14-15,18,24,35H,4,13,16-17H2,1-3H3,(H2,33,36)(H,34,37).
What are the key properties of 2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide has a molecular weight of 532.61 g/mol, XLogP of 5.46, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 91156050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).