2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide

C29H28FNO3 — CID 118684726

IUPAC2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
SMILESCCCc1ccc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2CCC)cc1C=O
InChIInChI=1S/C29H28FNO3/c1-4-6-18-8-9-21(14-22(18)17-32)24-16-25-26(15-20(24)7-5-2)34-28(27(25)29(33)31-3)19-10-12-23(30)13-11-19/h8-17H,4-7H2,1-3H3,(H,31,33)
InChIKeyZASPZDPDPIDGGI-UHFFFAOYSA-N
MW457.55 g/mol
LogP6.98
Rot. Bonds8

About 2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide (PubChem CID 118684726) has the molecular formula C29H28FNO3 and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
PubChem CID118684726
Molecular FormulaC29H28FNO3
Molecular Weight457.55 g/mol
Exact Mass457.21
IUPAC Name2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
SMILESCCCc1ccc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2CCC)cc1C=O
InChIInChI=1S/C29H28FNO3/c1-4-6-18-8-9-21(14-22(18)17-32)24-16-25-26(15-20(24)7-5-2)34-28(27(25)29(33)31-3)19-10-12-23(30)13-11-19/h8-17H,4-7H2,1-3H3,(H,31,33)
InChIKeyZASPZDPDPIDGGI-UHFFFAOYSA-N
XLogP6.98
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid
CID 144679662
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;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde
CID 144727245
5-[3-(ethenylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-1-benzofuran-3-carboxamide
CID 130347317
5-[5-(but-3-enylcarbamoyl)-4-fluoro-2-methylphenyl]-N-methyl-2-(4-methylphenyl)-6-propyl-1-benzofuran-3-carboxamide
CID 129090734
methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate
CID 129091057
6-(ethylamino)-5-[3-[[[(2S)-2-fluoro-3-hydroxypropyl]amino]-hydroxymethyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 134220719
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide (CID 118684726) is 2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide is CCCc1ccc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2CCC)cc1C=O.
What is the InChIKey of 2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide?
The InChIKey is ZASPZDPDPIDGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO3/c1-4-6-18-8-9-21(14-22(18)17-32)24-16-25-26(15-20(24)7-5-2)34-28(27(25)29(33)31-3)19-10-12-23(30)13-11-19/h8-17H,4-7H2,1-3H3,(H,31,33).
What are the key properties of 2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 118684726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).