ethyl 5-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate

C24H25FN2O4 — CID 118710572

IUPACethyl 5-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N3CCN(C(=O)CCc4ccc(F)cc4)CC3)ccc2o1
InChIInChI=1S/C24H25FN2O4/c1-2-30-24(29)22-16-18-15-20(8-9-21(18)31-22)26-11-13-27(14-12-26)23(28)10-5-17-3-6-19(25)7-4-17/h3-4,6-9,15-16H,2,5,10-14H2,1H3
InChIKeyZSEHHIQFHZHXHO-UHFFFAOYSA-N
MW424.47 g/mol
LogP4.03
Rot. Bonds6

About ethyl 5-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate

ethyl 5-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate (PubChem CID 118710572) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is ethyl 5-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
PubChem CID118710572
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Nameethyl 5-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N3CCN(C(=O)CCc4ccc(F)cc4)CC3)ccc2o1
InChIInChI=1S/C24H25FN2O4/c1-2-30-24(29)22-16-18-15-20(8-9-21(18)31-22)26-11-13-27(14-12-26)23(28)10-5-17-3-6-19(25)7-4-17/h3-4,6-9,15-16H,2,5,10-14H2,1H3
InChIKeyZSEHHIQFHZHXHO-UHFFFAOYSA-N
XLogP4.03
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-ethylphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 41448906
ethyl 5-[4-(phenylcarbamothioyl)piperazin-1-yl]-1-benzofuran-2-carboxylate
CID 118721089
ethyl 5-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-benzofuran-2-carboxylate
CID 118710630
5-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one
CID 110390420
ethyl 5-[4-[4-(5-fluoro-1H-indol-3-yl)-4-oxobutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
CID 170858103
ethyl 5-[4-(3-chloropyrazine-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate
CID 118710581
3-(4-fluorophenyl)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 110419586
5-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297793
3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109025121
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-methyl-1H-quinolin-2-one
CID 110390110
1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 113075520

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate (CID 118710572) is ethyl 5-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(N3CCN(C(=O)CCc4ccc(F)cc4)CC3)ccc2o1.
What is the InChIKey of ethyl 5-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?
The InChIKey is ZSEHHIQFHZHXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-2-30-24(29)22-16-18-15-20(8-9-21(18)31-22)26-11-13-27(14-12-26)23(28)10-5-17-3-6-19(25)7-4-17/h3-4,6-9,15-16H,2,5,10-14H2,1H3.
What are the key properties of ethyl 5-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?
ethyl 5-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate has a molecular weight of 424.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118710572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).