(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid

C22H30Cl2O3 — CID 89075986

IUPAC(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESCc1cc(CC[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)cc(C)c1Cl
InChIInChI=1S/C22H30Cl2O3/c1-14-11-16(12-15(2)22(14)24)9-10-18-17(19(23)13-20(18)25)7-5-3-4-6-8-21(26)27/h3,5,11-12,17-20,25H,4,6-10,13H2,1-2H3,(H,26,27)/b5-3-/t17-,18-,19-,20-/m1/s1
InChIKeyXKFWGJVIBDPKAE-LYHBZYCMSA-N
MW413.39 g/mol
LogP5.70
Rot. Bonds9

About (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 89075986) has the molecular formula C22H30Cl2O3 and a molecular weight of 413.39 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID89075986
Molecular FormulaC22H30Cl2O3
Molecular Weight413.39 g/mol
Exact Mass412.16
IUPAC Name(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESCc1cc(CC[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)cc(C)c1Cl
InChIInChI=1S/C22H30Cl2O3/c1-14-11-16(12-15(2)22(14)24)9-10-18-17(19(23)13-20(18)25)7-5-3-4-6-8-21(26)27/h3,5,11-12,17-20,25H,4,6-10,13H2,1-2H3,(H,26,27)/b5-3-/t17-,18-,19-,20-/m1/s1
InChIKeyXKFWGJVIBDPKAE-LYHBZYCMSA-N
XLogP5.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.39
LogP ≤ 55.70
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

(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67527560
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67442311
7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91099973
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,5R)-5-chloro-3-hydroxy-2-[(3-hydroxyphenoxy)methyl]cyclopentyl]hept-5-enoic acid
CID 24983623
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[[3-(2-hydroxyethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527064
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527463
7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid
CID 91350749
(Z)-7-[(1R,2S,3R,5S)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoic acid
CID 87432770
prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-methylcyclopentyl]hept-5-enoate
CID 58358417
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(1-hydroxy-2-methylpropyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 24996124
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,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid (CID 89075986) is (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid is Cc1cc(CC[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)cc(C)c1Cl.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is XKFWGJVIBDPKAE-LYHBZYCMSA-N. The full InChI is InChI=1S/C22H30Cl2O3/c1-14-11-16(12-15(2)22(14)24)9-10-18-17(19(23)13-20(18)25)7-5-3-4-6-8-21(26)27/h3,5,11-12,17-20,25H,4,6-10,13H2,1-2H3,(H,26,27)/b5-3-/t17-,18-,19-,20-/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 413.39 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 89075986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).