(E)-1-(1-ethylcyclobutyl)-4-[(2R,5S)-2-fluoro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]but-3-en-1-ol

C23H35FOS — CID 90351088

IUPAC(E)-1-(1-ethylcyclobutyl)-4-[(2R,5S)-2-fluoro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]but-3-en-1-ol
SMILESCCC1(C(O)C/C=C/C2[C@@H](CCCc3ccc(C)s3)CC[C@H]2F)CCC1
InChIInChI=1S/C23H35FOS/c1-3-23(15-6-16-23)22(25)10-5-9-20-18(12-14-21(20)24)7-4-8-19-13-11-17(2)26-19/h5,9,11,13,18,20-22,25H,3-4,6-8,10,12,14-16H2,1-2H3/b9-5+/t18-,20?,21+,22?/m0/s1
InChIKeyHZYLBKXJIJRRLE-FRSVWYPASA-N
MW378.60 g/mol
LogP6.63
Rot. Bonds9

About (E)-1-(1-ethylcyclobutyl)-4-[(2R,5S)-2-fluoro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]but-3-en-1-ol

(E)-1-(1-ethylcyclobutyl)-4-[(2R,5S)-2-fluoro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]but-3-en-1-ol (PubChem CID 90351088) has the molecular formula C23H35FOS and a molecular weight of 378.60 g/mol. Its IUPAC name is (E)-1-(1-ethylcyclobutyl)-4-[(2R,5S)-2-fluoro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]but-3-en-1-ol.

Molecular Properties

Compound Name(E)-1-(1-ethylcyclobutyl)-4-[(2R,5S)-2-fluoro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]but-3-en-1-ol
PubChem CID90351088
Molecular FormulaC23H35FOS
Molecular Weight378.60 g/mol
Exact Mass378.24
IUPAC Name(E)-1-(1-ethylcyclobutyl)-4-[(2R,5S)-2-fluoro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]but-3-en-1-ol
SMILESCCC1(C(O)C/C=C/C2[C@@H](CCCc3ccc(C)s3)CC[C@H]2F)CCC1
InChIInChI=1S/C23H35FOS/c1-3-23(15-6-16-23)22(25)10-5-9-20-18(12-14-21(20)24)7-4-8-19-13-11-17(2)26-19/h5,9,11,13,18,20-22,25H,3-4,6-8,10,12,14-16H2,1-2H3/b9-5+/t18-,20?,21+,22?/m0/s1
InChIKeyHZYLBKXJIJRRLE-FRSVWYPASA-N
XLogP6.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-ethylcyclobutyl)-4-[(2R,5S)-2-fluoro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]but-3-en-1-ol?
The IUPAC name of (E)-1-(1-ethylcyclobutyl)-4-[(2R,5S)-2-fluoro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]but-3-en-1-ol (CID 90351088) is (E)-1-(1-ethylcyclobutyl)-4-[(2R,5S)-2-fluoro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]but-3-en-1-ol.
What is the SMILES notation for (E)-1-(1-ethylcyclobutyl)-4-[(2R,5S)-2-fluoro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]but-3-en-1-ol?
The canonical SMILES for (E)-1-(1-ethylcyclobutyl)-4-[(2R,5S)-2-fluoro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]but-3-en-1-ol is CCC1(C(O)C/C=C/C2[C@@H](CCCc3ccc(C)s3)CC[C@H]2F)CCC1.
What is the InChIKey of (E)-1-(1-ethylcyclobutyl)-4-[(2R,5S)-2-fluoro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]but-3-en-1-ol?
The InChIKey is HZYLBKXJIJRRLE-FRSVWYPASA-N. The full InChI is InChI=1S/C23H35FOS/c1-3-23(15-6-16-23)22(25)10-5-9-20-18(12-14-21(20)24)7-4-8-19-13-11-17(2)26-19/h5,9,11,13,18,20-22,25H,3-4,6-8,10,12,14-16H2,1-2H3/b9-5+/t18-,20?,21+,22?/m0/s1.
What are the key properties of (E)-1-(1-ethylcyclobutyl)-4-[(2R,5S)-2-fluoro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]but-3-en-1-ol?
(E)-1-(1-ethylcyclobutyl)-4-[(2R,5S)-2-fluoro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]but-3-en-1-ol has a molecular weight of 378.60 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-ethylcyclobutyl)-4-[(2R,5S)-2-fluoro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]but-3-en-1-ol is sourced from PubChem (CID 90351088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).