(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid

C21H28Cl2O5 — CID 67442311

IUPAC(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](COc2cc(Cl)cc(CCO)c2)[C@H](O)C[C@@H]1Cl
InChIInChI=1S/C21H28Cl2O5/c22-15-9-14(7-8-24)10-16(11-15)28-13-18-17(19(23)12-20(18)25)5-3-1-2-4-6-21(26)27/h1,3,9-11,17-20,24-25H,2,4-8,12-13H2,(H,26,27)/b3-1-/t17-,18-,19+,20-/m1/s1
InChIKeyQKVOHAXCBDXLOS-UJGXHFLBSA-N
MW431.36 g/mol
LogP4.06
Rot. Bonds11

About (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 67442311) has the molecular formula C21H28Cl2O5 and a molecular weight of 431.36 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID67442311
Molecular FormulaC21H28Cl2O5
Molecular Weight431.36 g/mol
Exact Mass430.13
IUPAC Name(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](COc2cc(Cl)cc(CCO)c2)[C@H](O)C[C@@H]1Cl
InChIInChI=1S/C21H28Cl2O5/c22-15-9-14(7-8-24)10-16(11-15)28-13-18-17(19(23)12-20(18)25)5-3-1-2-4-6-21(26)27/h1,3,9-11,17-20,24-25H,2,4-8,12-13H2,(H,26,27)/b3-1-/t17-,18-,19+,20-/m1/s1
InChIKeyQKVOHAXCBDXLOS-UJGXHFLBSA-N
XLogP4.06
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67211702
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[[3-(2-hydroxyethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527064
(Z)-10-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]-1-hydroxydec-8-en-4-one
CID 89272224
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67527560
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527463
methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 67534379
(Z)-7-[(1R,2S,3R,5S)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoic acid
CID 87432770
(Z)-7-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-methylcyclopentyl]hept-5-enoic acid
CID 58378675
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[2-(2-hydroxyethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527448
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-hydroxyphenoxy)methyl]cyclopentyl]hept-5-enoic acid
CID 24983623
2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(4-chlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 44546093
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527965

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid (CID 67442311) is (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@@H](COc2cc(Cl)cc(CCO)c2)[C@H](O)C[C@@H]1Cl.
What is the InChIKey of (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is QKVOHAXCBDXLOS-UJGXHFLBSA-N. The full InChI is InChI=1S/C21H28Cl2O5/c22-15-9-14(7-8-24)10-16(11-15)28-13-18-17(19(23)12-20(18)25)5-3-1-2-4-6-21(26)27/h1,3,9-11,17-20,24-25H,2,4-8,12-13H2,(H,26,27)/b3-1-/t17-,18-,19+,20-/m1/s1.
What are the key properties of (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 431.36 g/mol, XLogP of 4.06, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67442311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).