5-[3-[(1S,2S,3R)-3-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid

C23H32ClFO3S — CID 91139222

IUPAC5-[3-[(1S,2S,3R)-3-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid
SMILESCCC1(C(O)CC=C[C@@H]2[C@@H](CCCc3cc(F)c(C(=O)O)s3)CC[C@H]2Cl)CCC1
InChIInChI=1S/C23H32ClFO3S/c1-2-23(12-5-13-23)20(26)9-4-8-17-15(10-11-18(17)24)6-3-7-16-14-19(25)21(29-16)22(27)28/h4,8,14-15,17-18,20,26H,2-3,5-7,9-13H2,1H3,(H,27,28)/t15-,17+,18+,20?/m0/s1
InChIKeyJEVJQDVMJAVAOC-OHTVVGKXSA-N
MW443.02 g/mol
LogP6.43
Rot. Bonds10

About 5-[3-[(1S,2S,3R)-3-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid

5-[3-[(1S,2S,3R)-3-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 91139222) has the molecular formula C23H32ClFO3S and a molecular weight of 443.02 g/mol. Its IUPAC name is 5-[3-[(1S,2S,3R)-3-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1S,2S,3R)-3-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid
PubChem CID91139222
Molecular FormulaC23H32ClFO3S
Molecular Weight443.02 g/mol
Exact Mass442.17
IUPAC Name5-[3-[(1S,2S,3R)-3-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid
SMILESCCC1(C(O)CC=C[C@@H]2[C@@H](CCCc3cc(F)c(C(=O)O)s3)CC[C@H]2Cl)CCC1
InChIInChI=1S/C23H32ClFO3S/c1-2-23(12-5-13-23)20(26)9-4-8-17-15(10-11-18(17)24)6-3-7-16-14-19(25)21(29-16)22(27)28/h4,8,14-15,17-18,20,26H,2-3,5-7,9-13H2,1H3,(H,27,28)/t15-,17+,18+,20?/m0/s1
InChIKeyJEVJQDVMJAVAOC-OHTVVGKXSA-N
XLogP6.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.02
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S,2S,3R)-3-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1S,2S,3R)-3-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid (CID 91139222) is 5-[3-[(1S,2S,3R)-3-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1S,2S,3R)-3-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1S,2S,3R)-3-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid is CCC1(C(O)CC=C[C@@H]2[C@@H](CCCc3cc(F)c(C(=O)O)s3)CC[C@H]2Cl)CCC1.
What is the InChIKey of 5-[3-[(1S,2S,3R)-3-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid?
The InChIKey is JEVJQDVMJAVAOC-OHTVVGKXSA-N. The full InChI is InChI=1S/C23H32ClFO3S/c1-2-23(12-5-13-23)20(26)9-4-8-17-15(10-11-18(17)24)6-3-7-16-14-19(25)21(29-16)22(27)28/h4,8,14-15,17-18,20,26H,2-3,5-7,9-13H2,1H3,(H,27,28)/t15-,17+,18+,20?/m0/s1.
What are the key properties of 5-[3-[(1S,2S,3R)-3-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid?
5-[3-[(1S,2S,3R)-3-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 443.02 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S,2S,3R)-3-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 91139222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).