prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-methylcyclopentyl]hept-5-enoate

C24H31Cl3O2 — CID 58358417

IUPACprop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-methylcyclopentyl]hept-5-enoate
SMILESC=CCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CCc2cc(Cl)cc(Cl)c2)[C@H](C)C[C@H]1Cl
InChIInChI=1S/C24H31Cl3O2/c1-3-12-29-24(28)9-7-5-4-6-8-22-21(17(2)13-23(22)27)11-10-18-14-19(25)16-20(26)15-18/h3-4,6,14-17,21-23H,1,5,7-13H2,2H3/b6-4-/t17-,21+,22-,23-/m1/s1
InChIKeyKICBDKOMDDOSOC-DVFJHOKWSA-N
MW457.87 g/mol
LogP7.65
Rot. Bonds11

About prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-methylcyclopentyl]hept-5-enoate

prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-methylcyclopentyl]hept-5-enoate (PubChem CID 58358417) has the molecular formula C24H31Cl3O2 and a molecular weight of 457.87 g/mol. Its IUPAC name is prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-methylcyclopentyl]hept-5-enoate.

Molecular Properties

Compound Nameprop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-methylcyclopentyl]hept-5-enoate
PubChem CID58358417
Molecular FormulaC24H31Cl3O2
Molecular Weight457.87 g/mol
Exact Mass456.14
IUPAC Nameprop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-methylcyclopentyl]hept-5-enoate
SMILESC=CCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CCc2cc(Cl)cc(Cl)c2)[C@H](C)C[C@H]1Cl
InChIInChI=1S/C24H31Cl3O2/c1-3-12-29-24(28)9-7-5-4-6-8-22-21(17(2)13-23(22)27)11-10-18-14-19(25)16-20(26)15-18/h3-4,6,14-17,21-23H,1,5,7-13H2,2H3/b6-4-/t17-,21+,22-,23-/m1/s1
InChIKeyKICBDKOMDDOSOC-DVFJHOKWSA-N
XLogP7.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.87
LogP ≤ 57.65
H-Bond Donors ≤ 50
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,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-methylcyclopentyl]hept-5-enoic acid
CID 58378675
(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 89075986
methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 67534379
prop-2-enyl (Z)-7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate
CID 58180298
(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)-2-[2-[3-(acetyloxymethyl)-5-chlorophenyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid
CID 91515774
7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67211702
2-morpholin-4-ylethyl (Z)-7-[(2S,3R,5S)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 90185580
2-morpholin-4-ylethyl (Z)-7-[(2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 90185578
2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(4-chlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 44546093
(Z)-10-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]-1-hydroxydec-8-en-4-one
CID 89272224
prop-2-enyl (Z)-7-[(1R,3R,5R)-5-chloro-3-(oxan-2-yloxy)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]cyclopentyl]hept-5-enoate
CID 143895199

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-methylcyclopentyl]hept-5-enoate?
The IUPAC name of prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-methylcyclopentyl]hept-5-enoate (CID 58358417) is prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-methylcyclopentyl]hept-5-enoate.
What is the SMILES notation for prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-methylcyclopentyl]hept-5-enoate?
The canonical SMILES for prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-methylcyclopentyl]hept-5-enoate is C=CCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CCc2cc(Cl)cc(Cl)c2)[C@H](C)C[C@H]1Cl.
What is the InChIKey of prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-methylcyclopentyl]hept-5-enoate?
The InChIKey is KICBDKOMDDOSOC-DVFJHOKWSA-N. The full InChI is InChI=1S/C24H31Cl3O2/c1-3-12-29-24(28)9-7-5-4-6-8-22-21(17(2)13-23(22)27)11-10-18-14-19(25)16-20(26)15-18/h3-4,6,14-17,21-23H,1,5,7-13H2,2H3/b6-4-/t17-,21+,22-,23-/m1/s1.
What are the key properties of prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-methylcyclopentyl]hept-5-enoate?
prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-methylcyclopentyl]hept-5-enoate has a molecular weight of 457.87 g/mol, XLogP of 7.65, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-methylcyclopentyl]hept-5-enoate is sourced from PubChem (CID 58358417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).