methyl 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate

C26H33FO3S — CID 24998107

IUPACmethyl 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate
SMILESCCCCC[C@H](O)c1ccc(C2=C(F)CCC2CCCc2ccc(C(=O)OC)s2)cc1
InChIInChI=1S/C26H33FO3S/c1-3-4-5-9-23(28)18-10-12-20(13-11-18)25-19(14-16-22(25)27)7-6-8-21-15-17-24(31-21)26(29)30-2/h10-13,15,17,19,23,28H,3-9,14,16H2,1-2H3/t19?,23-/m0/s1
InChIKeyMRRIHVSTSQNLPJ-BVHINDKJSA-N
MW444.61 g/mol
LogP7.26
Rot. Bonds11

About methyl 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate

methyl 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 24998107) has the molecular formula C26H33FO3S and a molecular weight of 444.61 g/mol. Its IUPAC name is methyl 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate
PubChem CID24998107
Molecular FormulaC26H33FO3S
Molecular Weight444.61 g/mol
Exact Mass444.21
IUPAC Namemethyl 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate
SMILESCCCCC[C@H](O)c1ccc(C2=C(F)CCC2CCCc2ccc(C(=O)OC)s2)cc1
InChIInChI=1S/C26H33FO3S/c1-3-4-5-9-23(28)18-10-12-20(13-11-18)25-19(14-16-22(25)27)7-6-8-21-15-17-24(31-21)26(29)30-2/h10-13,15,17,19,23,28H,3-9,14,16H2,1-2H3/t19?,23-/m0/s1
InChIKeyMRRIHVSTSQNLPJ-BVHINDKJSA-N
XLogP7.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate (CID 24998107) is methyl 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate is CCCCC[C@H](O)c1ccc(C2=C(F)CCC2CCCc2ccc(C(=O)OC)s2)cc1.
What is the InChIKey of methyl 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate?
The InChIKey is MRRIHVSTSQNLPJ-BVHINDKJSA-N. The full InChI is InChI=1S/C26H33FO3S/c1-3-4-5-9-23(28)18-10-12-20(13-11-18)25-19(14-16-22(25)27)7-6-8-21-15-17-24(31-21)26(29)30-2/h10-13,15,17,19,23,28H,3-9,14,16H2,1-2H3/t19?,23-/m0/s1.
What are the key properties of methyl 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 444.61 g/mol, XLogP of 7.26, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 24998107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).