7-[(1R,4R,5R)-5-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-hydroxycyclopentyl]heptanoic acid

C23H30F2O4S — CID 66999871

IUPAC7-[(1R,4R,5R)-5-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-hydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)c2cc3ccccc3s2)[C@H](O)CC1(F)F
InChIInChI=1S/C23H30F2O4S/c24-23(25)14-19(27)16(17(23)8-3-1-2-4-10-22(28)29)11-12-18(26)21-13-15-7-5-6-9-20(15)30-21/h5-7,9,13,16-19,26-27H,1-4,8,10-12,14H2,(H,28,29)/t16-,17-,18-,19-/m1/s1
InChIKeyMRRJQPXMCORNAB-NCXUSEDFSA-N
MW440.55 g/mol
LogP5.77
Rot. Bonds11

About 7-[(1R,4R,5R)-5-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-hydroxycyclopentyl]heptanoic acid

7-[(1R,4R,5R)-5-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-hydroxycyclopentyl]heptanoic acid (PubChem CID 66999871) has the molecular formula C23H30F2O4S and a molecular weight of 440.55 g/mol. Its IUPAC name is 7-[(1R,4R,5R)-5-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-hydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,4R,5R)-5-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-hydroxycyclopentyl]heptanoic acid
PubChem CID66999871
Molecular FormulaC23H30F2O4S
Molecular Weight440.55 g/mol
Exact Mass440.18
IUPAC Name7-[(1R,4R,5R)-5-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-hydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)c2cc3ccccc3s2)[C@H](O)CC1(F)F
InChIInChI=1S/C23H30F2O4S/c24-23(25)14-19(27)16(17(23)8-3-1-2-4-10-22(28)29)11-12-18(26)21-13-15-7-5-6-9-20(15)30-21/h5-7,9,13,16-19,26-27H,1-4,8,10-12,14H2,(H,28,29)/t16-,17-,18-,19-/m1/s1
InChIKeyMRRJQPXMCORNAB-NCXUSEDFSA-N
XLogP5.77
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.77
H-Bond Donors ≤ 53
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 7-[(1R,4R,5R)-5-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-hydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,4R,5R)-5-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-hydroxycyclopentyl]heptanoic acid (CID 66999871) is 7-[(1R,4R,5R)-5-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-hydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,4R,5R)-5-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-hydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,4R,5R)-5-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-hydroxycyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)c2cc3ccccc3s2)[C@H](O)CC1(F)F.
What is the InChIKey of 7-[(1R,4R,5R)-5-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-hydroxycyclopentyl]heptanoic acid?
The InChIKey is MRRJQPXMCORNAB-NCXUSEDFSA-N. The full InChI is InChI=1S/C23H30F2O4S/c24-23(25)14-19(27)16(17(23)8-3-1-2-4-10-22(28)29)11-12-18(26)21-13-15-7-5-6-9-20(15)30-21/h5-7,9,13,16-19,26-27H,1-4,8,10-12,14H2,(H,28,29)/t16-,17-,18-,19-/m1/s1.
What are the key properties of 7-[(1R,4R,5R)-5-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-hydroxycyclopentyl]heptanoic acid?
7-[(1R,4R,5R)-5-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-hydroxycyclopentyl]heptanoic acid has a molecular weight of 440.55 g/mol, XLogP of 5.77, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,4R,5R)-5-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-hydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 66999871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).