propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(1E,5E)-4,4-difluoro-3-phenylmethoxyocta-1,5-dienyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate

C31H42F2O4 — CID 118654923

IUPACpropan-2-yl (Z)-7-[(1R,2R,3R)-2-[(1E,5E)-4,4-difluoro-3-phenylmethoxyocta-1,5-dienyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
SMILESCC/C=C/C(F)(F)C(/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C)OCc1ccccc1
InChIInChI=1S/C31H42F2O4/c1-5-6-20-31(32,33)29(36-22-25-14-10-9-11-15-25)19-18-26-24(4)21-28(34)27(26)16-12-7-8-13-17-30(35)37-23(2)3/h6-7,9-12,14-15,18-20,23-24,26-27,29H,5,8,13,16-17,21-22H2,1-4H3/b12-7-,19-18+,20-6+/t24-,26+,27-,29?/m1/s1
InChIKeyNQKYVLRLRURBPA-HYGKHSBLSA-N
MW516.67 g/mol
LogP7.64
Rot. Bonds15

About propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(1E,5E)-4,4-difluoro-3-phenylmethoxyocta-1,5-dienyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(1E,5E)-4,4-difluoro-3-phenylmethoxyocta-1,5-dienyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate (PubChem CID 118654923) has the molecular formula C31H42F2O4 and a molecular weight of 516.67 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(1E,5E)-4,4-difluoro-3-phenylmethoxyocta-1,5-dienyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2R,3R)-2-[(1E,5E)-4,4-difluoro-3-phenylmethoxyocta-1,5-dienyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
PubChem CID118654923
Molecular FormulaC31H42F2O4
Molecular Weight516.67 g/mol
Exact Mass516.31
IUPAC Namepropan-2-yl (Z)-7-[(1R,2R,3R)-2-[(1E,5E)-4,4-difluoro-3-phenylmethoxyocta-1,5-dienyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
SMILESCC/C=C/C(F)(F)C(/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C)OCc1ccccc1
InChIInChI=1S/C31H42F2O4/c1-5-6-20-31(32,33)29(36-22-25-14-10-9-11-15-25)19-18-26-24(4)21-28(34)27(26)16-12-7-8-13-17-30(35)37-23(2)3/h6-7,9-12,14-15,18-20,23-24,26-27,29H,5,8,13,16-17,21-22H2,1-4H3/b12-7-,19-18+,20-6+/t24-,26+,27-,29?/m1/s1
InChIKeyNQKYVLRLRURBPA-HYGKHSBLSA-N
XLogP7.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(1E,5E)-4,4-difluoro-3-phenylmethoxyocta-1,5-dienyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
CID 159889572
benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxohept-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 67578195
propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 129189371
propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate
CID 91551123
propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(2-methylphenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate
CID 154404400
7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 70607513
(E)-7-[(1R,2R,3R)-2-[(4R)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 88769777
(Z)-7-[(1R,2R,3R)-2-[(E,4S)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 88769163
propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 56845829
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 170923661
propan-2-yl (E)-7-[(1S,2S,3S,5R)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 124935051
2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate
CID 158901397

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(1E,5E)-4,4-difluoro-3-phenylmethoxyocta-1,5-dienyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(1E,5E)-4,4-difluoro-3-phenylmethoxyocta-1,5-dienyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate (CID 118654923) is propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(1E,5E)-4,4-difluoro-3-phenylmethoxyocta-1,5-dienyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(1E,5E)-4,4-difluoro-3-phenylmethoxyocta-1,5-dienyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(1E,5E)-4,4-difluoro-3-phenylmethoxyocta-1,5-dienyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate is CC/C=C/C(F)(F)C(/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C)OCc1ccccc1.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(1E,5E)-4,4-difluoro-3-phenylmethoxyocta-1,5-dienyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is NQKYVLRLRURBPA-HYGKHSBLSA-N. The full InChI is InChI=1S/C31H42F2O4/c1-5-6-20-31(32,33)29(36-22-25-14-10-9-11-15-25)19-18-26-24(4)21-28(34)27(26)16-12-7-8-13-17-30(35)37-23(2)3/h6-7,9-12,14-15,18-20,23-24,26-27,29H,5,8,13,16-17,21-22H2,1-4H3/b12-7-,19-18+,20-6+/t24-,26+,27-,29?/m1/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(1E,5E)-4,4-difluoro-3-phenylmethoxyocta-1,5-dienyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(1E,5E)-4,4-difluoro-3-phenylmethoxyocta-1,5-dienyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 516.67 g/mol, XLogP of 7.64, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(1E,5E)-4,4-difluoro-3-phenylmethoxyocta-1,5-dienyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 118654923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).