2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol

C27H26FNO4 — CID 144727279

IUPAC2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol
SMILESCCCc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C=O)c1.CO
InChIInChI=1S/C26H22FNO3.CH4O/c1-3-5-18-13-23-22(14-21(18)19-7-4-6-16(12-19)15-29)24(26(30)28-2)25(31-23)17-8-10-20(27)11-9-17;1-2/h4,6-15H,3,5H2,1-2H3,(H,28,30);2H,1H3
InChIKeyICEQOCBWGUOAEW-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.64
Rot. Bonds6

About 2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol

2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol (PubChem CID 144727279) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol
PubChem CID144727279
Molecular FormulaC27H26FNO4
Molecular Weight447.51 g/mol
Exact Mass447.18
IUPAC Name2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol
SMILESCCCc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C=O)c1.CO
InChIInChI=1S/C26H22FNO3.CH4O/c1-3-5-18-13-23-22(14-21(18)19-7-4-6-16(12-19)15-29)24(26(30)28-2)25(31-23)17-8-10-20(27)11-9-17;1-2/h4,6-15H,3,5H2,1-2H3,(H,28,30);2H,1H3
InChIKeyICEQOCBWGUOAEW-UHFFFAOYSA-N
XLogP5.64
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
CID 118684726
6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 145142070
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)-5-(3-formylphenyl)-6-(3-hydroxypropyl)-1-benzofuran-3-carbaldehyde;methanol;N-methylmethanamine;toluene
CID 144727232
methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate
CID 129091057
5-[5-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
CID 158796367
5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
CID 85470247
ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956901
tert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 158378078
ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid
CID 144727167
6-(ethylamino)-5-[3-[[[(2S)-2-fluoro-3-hydroxypropyl]amino]-hydroxymethyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 134220719
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol?
The IUPAC name of 2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol (CID 144727279) is 2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol?
The canonical SMILES for 2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol is CCCc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C=O)c1.CO.
What is the InChIKey of 2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol?
The InChIKey is ICEQOCBWGUOAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3.CH4O/c1-3-5-18-13-23-22(14-21(18)19-7-4-6-16(12-19)15-29)24(26(30)28-2)25(31-23)17-8-10-20(27)11-9-17;1-2/h4,6-15H,3,5H2,1-2H3,(H,28,30);2H,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol?
2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol has a molecular weight of 447.51 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol is sourced from PubChem (CID 144727279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).