methyl 4-[2-[[4-(1-benzofuran-2-yl)-2-fluorophenyl]carbamoyl]pentyl]benzoate

C28H26FNO4 — CID 67766146

IUPACmethyl 4-[2-[[4-(1-benzofuran-2-yl)-2-fluorophenyl]carbamoyl]pentyl]benzoate
SMILESCCCC(Cc1ccc(C(=O)OC)cc1)C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1F
InChIInChI=1S/C28H26FNO4/c1-3-6-22(15-18-9-11-19(12-10-18)28(32)33-2)27(31)30-24-14-13-21(16-23(24)29)26-17-20-7-4-5-8-25(20)34-26/h4-5,7-14,16-17,22H,3,6,15H2,1-2H3,(H,30,31)
InChIKeyYSIICFNMNDDCAJ-UHFFFAOYSA-N
MW459.52 g/mol
LogP6.62
Rot. Bonds8

About methyl 4-[2-[[4-(1-benzofuran-2-yl)-2-fluorophenyl]carbamoyl]pentyl]benzoate

methyl 4-[2-[[4-(1-benzofuran-2-yl)-2-fluorophenyl]carbamoyl]pentyl]benzoate (PubChem CID 67766146) has the molecular formula C28H26FNO4 and a molecular weight of 459.52 g/mol. Its IUPAC name is methyl 4-[2-[[4-(1-benzofuran-2-yl)-2-fluorophenyl]carbamoyl]pentyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[4-(1-benzofuran-2-yl)-2-fluorophenyl]carbamoyl]pentyl]benzoate
PubChem CID67766146
Molecular FormulaC28H26FNO4
Molecular Weight459.52 g/mol
Exact Mass459.18
IUPAC Namemethyl 4-[2-[[4-(1-benzofuran-2-yl)-2-fluorophenyl]carbamoyl]pentyl]benzoate
SMILESCCCC(Cc1ccc(C(=O)OC)cc1)C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1F
InChIInChI=1S/C28H26FNO4/c1-3-6-22(15-18-9-11-19(12-10-18)28(32)33-2)27(31)30-24-14-13-21(16-23(24)29)26-17-20-7-4-5-8-25(20)34-26/h4-5,7-14,16-17,22H,3,6,15H2,1-2H3,(H,30,31)
InChIKeyYSIICFNMNDDCAJ-UHFFFAOYSA-N
XLogP6.62
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-[[4-(1-benzofuran-2-yl)-2-fluorophenyl]carbamoyl]pentyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-[(2-fluoro-4-methylphenyl)carbamoyl]hept-4-ynyl]benzoate
CID 130207624
2-[[4-[2-[[4-(1-benzofuran-2-yl)-2-chlorophenyl]carbamoyl]hept-4-ynyl]benzoyl]amino]ethanesulfonic acid
CID 90141581
4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 147504552
methyl 4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate
CID 12816504
methyl 4-[(2R)-2-[[(2R)-2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride
CID 22821087
methyl 4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]benzoate
CID 9367253
4-[(2R)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoic acid
CID 67766199
(2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid
CID 68534596
ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate
CID 147301894
N-[[4-(1-benzofuran-2-yl)-2-fluorophenyl]methyl]propan-1-amine
CID 114732190
tert-butyl 4-(1-benzofuran-2-yl)-2-[(4-fluorobenzoyl)amino]benzoate
CID 67344778
3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid
CID 146224351

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[4-(1-benzofuran-2-yl)-2-fluorophenyl]carbamoyl]pentyl]benzoate?
The IUPAC name of methyl 4-[2-[[4-(1-benzofuran-2-yl)-2-fluorophenyl]carbamoyl]pentyl]benzoate (CID 67766146) is methyl 4-[2-[[4-(1-benzofuran-2-yl)-2-fluorophenyl]carbamoyl]pentyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[4-(1-benzofuran-2-yl)-2-fluorophenyl]carbamoyl]pentyl]benzoate?
The canonical SMILES for methyl 4-[2-[[4-(1-benzofuran-2-yl)-2-fluorophenyl]carbamoyl]pentyl]benzoate is CCCC(Cc1ccc(C(=O)OC)cc1)C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1F.
What is the InChIKey of methyl 4-[2-[[4-(1-benzofuran-2-yl)-2-fluorophenyl]carbamoyl]pentyl]benzoate?
The InChIKey is YSIICFNMNDDCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO4/c1-3-6-22(15-18-9-11-19(12-10-18)28(32)33-2)27(31)30-24-14-13-21(16-23(24)29)26-17-20-7-4-5-8-25(20)34-26/h4-5,7-14,16-17,22H,3,6,15H2,1-2H3,(H,30,31).
What are the key properties of methyl 4-[2-[[4-(1-benzofuran-2-yl)-2-fluorophenyl]carbamoyl]pentyl]benzoate?
methyl 4-[2-[[4-(1-benzofuran-2-yl)-2-fluorophenyl]carbamoyl]pentyl]benzoate has a molecular weight of 459.52 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[4-(1-benzofuran-2-yl)-2-fluorophenyl]carbamoyl]pentyl]benzoate is sourced from PubChem (CID 67766146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).