7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid

C24H35ClO3 — CID 91350749

IUPAC7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESCCCCCCc1ccc([C@H]2C(O)C[C@@H](Cl)[C@@H]2CC=CCCCC(=O)O)cc1
InChIInChI=1S/C24H35ClO3/c1-2-3-4-7-10-18-13-15-19(16-14-18)24-20(21(25)17-22(24)26)11-8-5-6-9-12-23(27)28/h5,8,13-16,20-22,24,26H,2-4,6-7,9-12,17H2,1H3,(H,27,28)/t20-,21+,22?,24+/m0/s1
InChIKeyQRYHJYNKNUXGAT-ZYXZECGJSA-N
MW406.99 g/mol
LogP6.08
Rot. Bonds12

About 7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid

7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 91350749) has the molecular formula C24H35ClO3 and a molecular weight of 406.99 g/mol. Its IUPAC name is 7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID91350749
Molecular FormulaC24H35ClO3
Molecular Weight406.99 g/mol
Exact Mass406.23
IUPAC Name7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESCCCCCCc1ccc([C@H]2C(O)C[C@@H](Cl)[C@@H]2CC=CCCCC(=O)O)cc1
InChIInChI=1S/C24H35ClO3/c1-2-3-4-7-10-18-13-15-19(16-14-18)24-20(21(25)17-22(24)26)11-8-5-6-9-12-23(27)28/h5,8,13-16,20-22,24,26H,2-4,6-7,9-12,17H2,1H3,(H,27,28)/t20-,21+,22?,24+/m0/s1
InChIKeyQRYHJYNKNUXGAT-ZYXZECGJSA-N
XLogP6.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.99
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[(2S,3R)-2-(4-hexylphenyl)-3-hydroxy-5-methylcyclopentyl]hept-5-enoic acid
CID 123494501
(Z)-7-[(2S,3R,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(2S,3R,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 158331537
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018007
(Z)-7-[(1R,2S,3S,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68585316
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018005
7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68862022
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid
CID 59794691
7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid
CID 90879140
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid
CID 59794676
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
CID 68862433
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 69351662
methyl 7-[(1R,2S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 90951108

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid (CID 91350749) is 7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid is CCCCCCc1ccc([C@H]2C(O)C[C@@H](Cl)[C@@H]2CC=CCCCC(=O)O)cc1.
What is the InChIKey of 7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is QRYHJYNKNUXGAT-ZYXZECGJSA-N. The full InChI is InChI=1S/C24H35ClO3/c1-2-3-4-7-10-18-13-15-19(16-14-18)24-20(21(25)17-22(24)26)11-8-5-6-9-12-23(27)28/h5,8,13-16,20-22,24,26H,2-4,6-7,9-12,17H2,1H3,(H,27,28)/t20-,21+,22?,24+/m0/s1.
What are the key properties of 7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid?
7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 406.99 g/mol, XLogP of 6.08, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 91350749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).