5-[[2-chloro-5-[4-(1-hydroxypentyl)phenyl]cyclopentyl]methoxymethyl]thiophene-2-carboxylic acid

C23H29ClO4S — CID 89328080

IUPAC5-[[2-chloro-5-[4-(1-hydroxypentyl)phenyl]cyclopentyl]methoxymethyl]thiophene-2-carboxylic acid
SMILESCCCCC(O)c1ccc(C2CCC(Cl)C2COCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C23H29ClO4S/c1-2-3-4-21(25)16-7-5-15(6-8-16)18-10-11-20(24)19(18)14-28-13-17-9-12-22(29-17)23(26)27/h5-9,12,18-21,25H,2-4,10-11,13-14H2,1H3,(H,26,27)
InChIKeyJBQSLZPQLIYQRG-UHFFFAOYSA-N
MW437.00 g/mol
LogP5.99
Rot. Bonds10

About 5-[[2-chloro-5-[4-(1-hydroxypentyl)phenyl]cyclopentyl]methoxymethyl]thiophene-2-carboxylic acid

5-[[2-chloro-5-[4-(1-hydroxypentyl)phenyl]cyclopentyl]methoxymethyl]thiophene-2-carboxylic acid (PubChem CID 89328080) has the molecular formula C23H29ClO4S and a molecular weight of 437.00 g/mol. Its IUPAC name is 5-[[2-chloro-5-[4-(1-hydroxypentyl)phenyl]cyclopentyl]methoxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-chloro-5-[4-(1-hydroxypentyl)phenyl]cyclopentyl]methoxymethyl]thiophene-2-carboxylic acid
PubChem CID89328080
Molecular FormulaC23H29ClO4S
Molecular Weight437.00 g/mol
Exact Mass436.15
IUPAC Name5-[[2-chloro-5-[4-(1-hydroxypentyl)phenyl]cyclopentyl]methoxymethyl]thiophene-2-carboxylic acid
SMILESCCCCC(O)c1ccc(C2CCC(Cl)C2COCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C23H29ClO4S/c1-2-3-4-21(25)16-7-5-15(6-8-16)18-10-11-20(24)19(18)14-28-13-17-9-12-22(29-17)23(26)27/h5-9,12,18-21,25H,2-4,10-11,13-14H2,1H3,(H,26,27)
InChIKeyJBQSLZPQLIYQRG-UHFFFAOYSA-N
XLogP5.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.00
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 129084305
5-[[3-chloro-1-[4-(1-hydroxypentyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 24812055
5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 24783760
5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 74109136
5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;propan-2-yl 5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate
CID 158763321
methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate
CID 68585208
5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 148785847
3-[4-(1-hydroxypentyl)phenyl]-2-(thiophen-2-ylmethoxymethyl)cyclopentan-1-one
CID 158154531
5-[3-[(1S)-3-bromo-4-fluoro-2-[4-(1-hydroxypentyl)phenyl]cyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 143727914
5-(propoxymethyl)thiophene-2-carboxylic acid
CID 63380315
1-[4-[(1S,2S)-2-chlorocyclopentyl]phenyl]hexan-1-ol
CID 143942234
5-[2-[(1S)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylic acid
CID 59355131

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-5-[4-(1-hydroxypentyl)phenyl]cyclopentyl]methoxymethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-chloro-5-[4-(1-hydroxypentyl)phenyl]cyclopentyl]methoxymethyl]thiophene-2-carboxylic acid (CID 89328080) is 5-[[2-chloro-5-[4-(1-hydroxypentyl)phenyl]cyclopentyl]methoxymethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-chloro-5-[4-(1-hydroxypentyl)phenyl]cyclopentyl]methoxymethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-chloro-5-[4-(1-hydroxypentyl)phenyl]cyclopentyl]methoxymethyl]thiophene-2-carboxylic acid is CCCCC(O)c1ccc(C2CCC(Cl)C2COCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[[2-chloro-5-[4-(1-hydroxypentyl)phenyl]cyclopentyl]methoxymethyl]thiophene-2-carboxylic acid?
The InChIKey is JBQSLZPQLIYQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClO4S/c1-2-3-4-21(25)16-7-5-15(6-8-16)18-10-11-20(24)19(18)14-28-13-17-9-12-22(29-17)23(26)27/h5-9,12,18-21,25H,2-4,10-11,13-14H2,1H3,(H,26,27).
What are the key properties of 5-[[2-chloro-5-[4-(1-hydroxypentyl)phenyl]cyclopentyl]methoxymethyl]thiophene-2-carboxylic acid?
5-[[2-chloro-5-[4-(1-hydroxypentyl)phenyl]cyclopentyl]methoxymethyl]thiophene-2-carboxylic acid has a molecular weight of 437.00 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-5-[4-(1-hydroxypentyl)phenyl]cyclopentyl]methoxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 89328080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).