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

C35H33FN2O4 — CID 91589120

IUPAC2-(4-fluorophenyl)-5-[[4-[2-(methoxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
SMILESCOCc1ccccc1-c1ccc(Cc2ccc3oc(-c4ccc(F)cc4)c(C(N)=O)c3c2)cc1C(=O)NCC(C)C
InChIInChI=1S/C35H33FN2O4/c1-21(2)19-38-35(40)29-17-22(8-14-28(29)27-7-5-4-6-25(27)20-41-3)16-23-9-15-31-30(18-23)32(34(37)39)33(42-31)24-10-12-26(36)13-11-24/h4-15,17-18,21H,16,19-20H2,1-3H3,(H2,37,39)(H,38,40)
InChIKeyMKHJKNUFMBXPDO-UHFFFAOYSA-N
MW564.66 g/mol
LogP7.13
Rot. Bonds10

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

2-(4-fluorophenyl)-5-[[4-[2-(methoxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide (PubChem CID 91589120) has the molecular formula C35H33FN2O4 and a molecular weight of 564.66 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[[4-[2-(methoxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[[4-[2-(methoxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
PubChem CID91589120
Molecular FormulaC35H33FN2O4
Molecular Weight564.66 g/mol
Exact Mass564.24
IUPAC Name2-(4-fluorophenyl)-5-[[4-[2-(methoxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
SMILESCOCc1ccccc1-c1ccc(Cc2ccc3oc(-c4ccc(F)cc4)c(C(N)=O)c3c2)cc1C(=O)NCC(C)C
InChIInChI=1S/C35H33FN2O4/c1-21(2)19-38-35(40)29-17-22(8-14-28(29)27-7-5-4-6-25(27)20-41-3)16-23-9-15-31-30(18-23)32(34(37)39)33(42-31)24-10-12-26(36)13-11-24/h4-15,17-18,21H,16,19-20H2,1-3H3,(H2,37,39)(H,38,40)
InChIKeyMKHJKNUFMBXPDO-UHFFFAOYSA-N
XLogP7.13
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-5-[[4-[2-(hydroxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 90709996
2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide
CID 91145313
2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide
CID 91291082
5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275397
2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 91156050
2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide
CID 58472614
2-(4-fluorophenyl)-5-[[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 91152519
5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275576
2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpropylcarbamoyl)-4-pyridin-3-ylphenyl]-1-benzofuran-3-carboxamide
CID 59275348
2-(4-fluorophenyl)-5-[2-methoxy-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275674
2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide
CID 91556630
[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate
CID 87311393

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[[4-[2-(methoxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[[4-[2-(methoxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide (CID 91589120) is 2-(4-fluorophenyl)-5-[[4-[2-(methoxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[[4-[2-(methoxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[[4-[2-(methoxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide is COCc1ccccc1-c1ccc(Cc2ccc3oc(-c4ccc(F)cc4)c(C(N)=O)c3c2)cc1C(=O)NCC(C)C.
What is the InChIKey of 2-(4-fluorophenyl)-5-[[4-[2-(methoxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide?
The InChIKey is MKHJKNUFMBXPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN2O4/c1-21(2)19-38-35(40)29-17-22(8-14-28(29)27-7-5-4-6-25(27)20-41-3)16-23-9-15-31-30(18-23)32(34(37)39)33(42-31)24-10-12-26(36)13-11-24/h4-15,17-18,21H,16,19-20H2,1-3H3,(H2,37,39)(H,38,40).
What are the key properties of 2-(4-fluorophenyl)-5-[[4-[2-(methoxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[[4-[2-(methoxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide has a molecular weight of 564.66 g/mol, XLogP of 7.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[[4-[2-(methoxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 91589120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).