(E)-7-[(1S,2R)-3-chloro-2-[2-(2,6-dimethylphenyl)ethyl]-4-iodocyclopentyl]hept-5-enoic acid

C22H30ClIO2 — CID 24804745

IUPAC(E)-7-[(1S,2R)-3-chloro-2-[2-(2,6-dimethylphenyl)ethyl]-4-iodocyclopentyl]hept-5-enoic acid
SMILESCc1cccc(C)c1CC[C@H]1C(Cl)C(I)C[C@@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C22H30ClIO2/c1-15-8-7-9-16(2)18(15)12-13-19-17(14-20(24)22(19)23)10-5-3-4-6-11-21(25)26/h3,5,7-9,17,19-20,22H,4,6,10-14H2,1-2H3,(H,25,26)/b5-3+/t17-,19+,20?,22?/m0/s1
InChIKeyGASMGSDZOTZZFN-ZNKXRROSSA-N
MW488.84 g/mol
LogP6.48
Rot. Bonds9

About (E)-7-[(1S,2R)-3-chloro-2-[2-(2,6-dimethylphenyl)ethyl]-4-iodocyclopentyl]hept-5-enoic acid

(E)-7-[(1S,2R)-3-chloro-2-[2-(2,6-dimethylphenyl)ethyl]-4-iodocyclopentyl]hept-5-enoic acid (PubChem CID 24804745) has the molecular formula C22H30ClIO2 and a molecular weight of 488.84 g/mol. Its IUPAC name is (E)-7-[(1S,2R)-3-chloro-2-[2-(2,6-dimethylphenyl)ethyl]-4-iodocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(1S,2R)-3-chloro-2-[2-(2,6-dimethylphenyl)ethyl]-4-iodocyclopentyl]hept-5-enoic acid
PubChem CID24804745
Molecular FormulaC22H30ClIO2
Molecular Weight488.84 g/mol
Exact Mass488.10
IUPAC Name(E)-7-[(1S,2R)-3-chloro-2-[2-(2,6-dimethylphenyl)ethyl]-4-iodocyclopentyl]hept-5-enoic acid
SMILESCc1cccc(C)c1CC[C@H]1C(Cl)C(I)C[C@@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C22H30ClIO2/c1-15-8-7-9-16(2)18(15)12-13-19-17(14-20(24)22(19)23)10-5-3-4-6-11-21(25)26/h3,5,7-9,17,19-20,22H,4,6,10-14H2,1-2H3,(H,25,26)/b5-3+/t17-,19+,20?,22?/m0/s1
InChIKeyGASMGSDZOTZZFN-ZNKXRROSSA-N
XLogP6.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.84
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 89075986
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-(5-phenylpentyl)cyclopentyl]hept-5-enoic acid
CID 142078244
ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid
CID 144918300
(Z)-7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-(naphthalen-1-ylmethoxy)cyclopentyl]hept-5-enoic acid
CID 23643049
(Z)-7-[(1R)-2-[(1E)-7-phenylhepta-1,6-dienyl]cyclopentyl]hept-5-enoic acid;propane
CID 142043708
(Z)-7-[(1R,2S,4S)-2,4-dihydroxycyclopentyl]hept-5-enoic acid
CID 118934373
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10046692
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
7-[(1R,2R,3R)-2-[(3R)-5-(3-chlorophenyl)-3-hydroxypentyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 91163530
(Z)-7-[(1R,2R)-2-[(E)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 59959281
(Z)-6-[(1R,2R,3S,4S)-3-[3-(4-chloro-2,6-dimethylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 91602449
7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57158350

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1S,2R)-3-chloro-2-[2-(2,6-dimethylphenyl)ethyl]-4-iodocyclopentyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(1S,2R)-3-chloro-2-[2-(2,6-dimethylphenyl)ethyl]-4-iodocyclopentyl]hept-5-enoic acid (CID 24804745) is (E)-7-[(1S,2R)-3-chloro-2-[2-(2,6-dimethylphenyl)ethyl]-4-iodocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(1S,2R)-3-chloro-2-[2-(2,6-dimethylphenyl)ethyl]-4-iodocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(1S,2R)-3-chloro-2-[2-(2,6-dimethylphenyl)ethyl]-4-iodocyclopentyl]hept-5-enoic acid is Cc1cccc(C)c1CC[C@H]1C(Cl)C(I)C[C@@H]1C/C=C/CCCC(=O)O.
What is the InChIKey of (E)-7-[(1S,2R)-3-chloro-2-[2-(2,6-dimethylphenyl)ethyl]-4-iodocyclopentyl]hept-5-enoic acid?
The InChIKey is GASMGSDZOTZZFN-ZNKXRROSSA-N. The full InChI is InChI=1S/C22H30ClIO2/c1-15-8-7-9-16(2)18(15)12-13-19-17(14-20(24)22(19)23)10-5-3-4-6-11-21(25)26/h3,5,7-9,17,19-20,22H,4,6,10-14H2,1-2H3,(H,25,26)/b5-3+/t17-,19+,20?,22?/m0/s1.
What are the key properties of (E)-7-[(1S,2R)-3-chloro-2-[2-(2,6-dimethylphenyl)ethyl]-4-iodocyclopentyl]hept-5-enoic acid?
(E)-7-[(1S,2R)-3-chloro-2-[2-(2,6-dimethylphenyl)ethyl]-4-iodocyclopentyl]hept-5-enoic acid has a molecular weight of 488.84 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(1S,2R)-3-chloro-2-[2-(2,6-dimethylphenyl)ethyl]-4-iodocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 24804745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).