(E)-7-[2-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

C21H27ClO7 — CID 70389967

IUPAC(E)-7-[2-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1C(=O)CC(O)C1OCC(O)COc1ccccc1Cl
InChIInChI=1S/C21H27ClO7/c22-16-8-5-6-9-19(16)28-12-14(23)13-29-21-15(17(24)11-18(21)25)7-3-1-2-4-10-20(26)27/h1,3,5-6,8-9,14-15,18,21,23,25H,2,4,7,10-13H2,(H,26,27)/b3-1+
InChIKeyJGTLDSHQOSNPCE-HNQUOIGGSA-N
MW426.89 g/mol
LogP2.62
Rot. Bonds12

About (E)-7-[2-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

(E)-7-[2-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 70389967) has the molecular formula C21H27ClO7 and a molecular weight of 426.89 g/mol. Its IUPAC name is (E)-7-[2-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID70389967
Molecular FormulaC21H27ClO7
Molecular Weight426.89 g/mol
Exact Mass426.14
IUPAC Name(E)-7-[2-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1C(=O)CC(O)C1OCC(O)COc1ccccc1Cl
InChIInChI=1S/C21H27ClO7/c22-16-8-5-6-9-19(16)28-12-14(23)13-29-21-15(17(24)11-18(21)25)7-3-1-2-4-10-20(26)27/h1,3,5-6,8-9,14-15,18,21,23,25H,2,4,7,10-13H2,(H,26,27)/b3-1+
InChIKeyJGTLDSHQOSNPCE-HNQUOIGGSA-N
XLogP2.62
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.89
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 54199813
(4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate
CID 70377877
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoic acid
CID 67527571
(E)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10177191
7-[(1R,2R,3R)-2-[5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 67000496
(Z)-7-[(1R,3R)-2-[(E,3R)-3-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 71450882
(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 70547495
7-[(1R,2R,3R)-2-[3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 67000414
(Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 10181497
7-[2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 78074189
(Z)-8-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]oct-6-enoic acid
CID 171116186

Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[2-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (CID 70389967) is (E)-7-[2-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[2-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[2-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C/CC1C(=O)CC(O)C1OCC(O)COc1ccccc1Cl.
What is the InChIKey of (E)-7-[2-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is JGTLDSHQOSNPCE-HNQUOIGGSA-N. The full InChI is InChI=1S/C21H27ClO7/c22-16-8-5-6-9-19(16)28-12-14(23)13-29-21-15(17(24)11-18(21)25)7-3-1-2-4-10-20(26)27/h1,3,5-6,8-9,14-15,18,21,23,25H,2,4,7,10-13H2,(H,26,27)/b3-1+.
What are the key properties of (E)-7-[2-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
(E)-7-[2-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 426.89 g/mol, XLogP of 2.62, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70389967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).