3-[2-ethyl-4-[(5-fluorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl)methoxy]phenyl]propanoic acid

C24H27FO4 — CID 58566695

IUPAC3-[2-ethyl-4-[(5-fluorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl)methoxy]phenyl]propanoic acid
SMILESCCc1cc(OCc2cc(F)cc3c2OC2(CCCC2)C3)ccc1CCC(=O)O
InChIInChI=1S/C24H27FO4/c1-2-16-13-21(7-5-17(16)6-8-22(26)27)28-15-19-12-20(25)11-18-14-24(29-23(18)19)9-3-4-10-24/h5,7,11-13H,2-4,6,8-10,14-15H2,1H3,(H,26,27)
InChIKeyWVFLZRNXNOMDHY-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.23
Rot. Bonds7

About 3-[2-ethyl-4-[(5-fluorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl)methoxy]phenyl]propanoic acid

3-[2-ethyl-4-[(5-fluorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl)methoxy]phenyl]propanoic acid (PubChem CID 58566695) has the molecular formula C24H27FO4 and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[2-ethyl-4-[(5-fluorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-ethyl-4-[(5-fluorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl)methoxy]phenyl]propanoic acid
PubChem CID58566695
Molecular FormulaC24H27FO4
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name3-[2-ethyl-4-[(5-fluorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl)methoxy]phenyl]propanoic acid
SMILESCCc1cc(OCc2cc(F)cc3c2OC2(CCCC2)C3)ccc1CCC(=O)O
InChIInChI=1S/C24H27FO4/c1-2-16-13-21(7-5-17(16)6-8-22(26)27)28-15-19-12-20(25)11-18-14-24(29-23(18)19)9-3-4-10-24/h5,7,11-13H,2-4,6,8-10,14-15H2,1H3,(H,26,27)
InChIKeyWVFLZRNXNOMDHY-UHFFFAOYSA-N
XLogP5.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-4-[(5-fluorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-ethyl-4-[(5-fluorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl)methoxy]phenyl]propanoic acid (CID 58566695) is 3-[2-ethyl-4-[(5-fluorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-ethyl-4-[(5-fluorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-ethyl-4-[(5-fluorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl)methoxy]phenyl]propanoic acid is CCc1cc(OCc2cc(F)cc3c2OC2(CCCC2)C3)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-ethyl-4-[(5-fluorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl)methoxy]phenyl]propanoic acid?
The InChIKey is WVFLZRNXNOMDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FO4/c1-2-16-13-21(7-5-17(16)6-8-22(26)27)28-15-19-12-20(25)11-18-14-24(29-23(18)19)9-3-4-10-24/h5,7,11-13H,2-4,6,8-10,14-15H2,1H3,(H,26,27).
What are the key properties of 3-[2-ethyl-4-[(5-fluorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl)methoxy]phenyl]propanoic acid?
3-[2-ethyl-4-[(5-fluorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl)methoxy]phenyl]propanoic acid has a molecular weight of 398.47 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-4-[(5-fluorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 58566695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).