2-(4-fluorophenyl)-5-(3-formylphenyl)-6-(3-hydroxypropyl)-1-benzofuran-3-carbaldehyde;methanol;N-methylmethanamine;toluene

C35H38FNO5 — CID 144727232

IUPAC2-(4-fluorophenyl)-5-(3-formylphenyl)-6-(3-hydroxypropyl)-1-benzofuran-3-carbaldehyde;methanol;N-methylmethanamine;toluene
SMILESCNC.CO.Cc1ccccc1.O=Cc1cccc(-c2cc3c(C=O)c(-c4ccc(F)cc4)oc3cc2CCCO)c1
InChIInChI=1S/C25H19FO4.C7H8.C2H7N.CH4O/c26-20-8-6-17(7-9-20)25-23(15-29)22-13-21(18-4-1-3-16(11-18)14-28)19(5-2-10-27)12-24(22)30-25;1-7-5-3-2-4-6-7;1-3-2;1-2/h1,3-4,6-9,11-15,27H,2,5,10H2;2-6H,1H3;3H,1-2H3;2H,1H3
InChIKeyGLFIZLLURCFVLU-UHFFFAOYSA-N
MW571.69 g/mol
LogP6.89
Rot. Bonds7

About 2-(4-fluorophenyl)-5-(3-formylphenyl)-6-(3-hydroxypropyl)-1-benzofuran-3-carbaldehyde;methanol;N-methylmethanamine;toluene

2-(4-fluorophenyl)-5-(3-formylphenyl)-6-(3-hydroxypropyl)-1-benzofuran-3-carbaldehyde;methanol;N-methylmethanamine;toluene (PubChem CID 144727232) has the molecular formula C35H38FNO5 and a molecular weight of 571.69 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(3-formylphenyl)-6-(3-hydroxypropyl)-1-benzofuran-3-carbaldehyde;methanol;N-methylmethanamine;toluene.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(3-formylphenyl)-6-(3-hydroxypropyl)-1-benzofuran-3-carbaldehyde;methanol;N-methylmethanamine;toluene
PubChem CID144727232
Molecular FormulaC35H38FNO5
Molecular Weight571.69 g/mol
Exact Mass571.27
IUPAC Name2-(4-fluorophenyl)-5-(3-formylphenyl)-6-(3-hydroxypropyl)-1-benzofuran-3-carbaldehyde;methanol;N-methylmethanamine;toluene
SMILESCNC.CO.Cc1ccccc1.O=Cc1cccc(-c2cc3c(C=O)c(-c4ccc(F)cc4)oc3cc2CCCO)c1
InChIInChI=1S/C25H19FO4.C7H8.C2H7N.CH4O/c26-20-8-6-17(7-9-20)25-23(15-29)22-13-21(18-4-1-3-16(11-18)14-28)19(5-2-10-27)12-24(22)30-25;1-7-5-3-2-4-6-7;1-3-2;1-2/h1,3-4,6-9,11-15,27H,2,5,10H2;2-6H,1H3;3H,1-2H3;2H,1H3
InChIKeyGLFIZLLURCFVLU-UHFFFAOYSA-N
XLogP6.89
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.69
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol
CID 144727279
2-(4-fluorophenyl)-5-(3-formyl-4-methoxyphenyl)-6-propyl-1-benzofuran-3-carbaldehyde
CID 130468925
6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 145142070
2-(4-fluorophenyl)-5-hydroxy-6-(methylsulfonylmethyl)-1-benzofuran-3-carbaldehyde
CID 144727172
2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
CID 118684726
1-ethyl-6-(4-fluorophenyl)-10-(3-formylphenyl)-N,4-dimethyloxonino[4,3-b]pyrrole-7-carboxamide
CID 135267585
2-(4-fluorophenyl)-6-hydroxy-5-propan-2-yloxy-1-benzofuran-3-carbaldehyde
CID 130469029
3-[5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]propyl benzoate
CID 144727275
ethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde
CID 144727245
2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide
CID 71138955
2-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]benzoic acid
CID 88900747
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378508

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(3-formylphenyl)-6-(3-hydroxypropyl)-1-benzofuran-3-carbaldehyde;methanol;N-methylmethanamine;toluene?
The IUPAC name of 2-(4-fluorophenyl)-5-(3-formylphenyl)-6-(3-hydroxypropyl)-1-benzofuran-3-carbaldehyde;methanol;N-methylmethanamine;toluene (CID 144727232) is 2-(4-fluorophenyl)-5-(3-formylphenyl)-6-(3-hydroxypropyl)-1-benzofuran-3-carbaldehyde;methanol;N-methylmethanamine;toluene.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(3-formylphenyl)-6-(3-hydroxypropyl)-1-benzofuran-3-carbaldehyde;methanol;N-methylmethanamine;toluene?
The canonical SMILES for 2-(4-fluorophenyl)-5-(3-formylphenyl)-6-(3-hydroxypropyl)-1-benzofuran-3-carbaldehyde;methanol;N-methylmethanamine;toluene is CNC.CO.Cc1ccccc1.O=Cc1cccc(-c2cc3c(C=O)c(-c4ccc(F)cc4)oc3cc2CCCO)c1.
What is the InChIKey of 2-(4-fluorophenyl)-5-(3-formylphenyl)-6-(3-hydroxypropyl)-1-benzofuran-3-carbaldehyde;methanol;N-methylmethanamine;toluene?
The InChIKey is GLFIZLLURCFVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FO4.C7H8.C2H7N.CH4O/c26-20-8-6-17(7-9-20)25-23(15-29)22-13-21(18-4-1-3-16(11-18)14-28)19(5-2-10-27)12-24(22)30-25;1-7-5-3-2-4-6-7;1-3-2;1-2/h1,3-4,6-9,11-15,27H,2,5,10H2;2-6H,1H3;3H,1-2H3;2H,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-(3-formylphenyl)-6-(3-hydroxypropyl)-1-benzofuran-3-carbaldehyde;methanol;N-methylmethanamine;toluene?
2-(4-fluorophenyl)-5-(3-formylphenyl)-6-(3-hydroxypropyl)-1-benzofuran-3-carbaldehyde;methanol;N-methylmethanamine;toluene has a molecular weight of 571.69 g/mol, XLogP of 6.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(3-formylphenyl)-6-(3-hydroxypropyl)-1-benzofuran-3-carbaldehyde;methanol;N-methylmethanamine;toluene is sourced from PubChem (CID 144727232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).