[2-(5-fluoro-3,4-dimethyl-6-phenoxyhexyl)-3-(7-oxo-7-propan-2-yloxyhept-2-enyl)-4-(4-phenylbenzoyl)oxycyclopentyl] 4-phenylbenzoate

C55H61FO7 — CID 123679043

IUPAC[2-(5-fluoro-3,4-dimethyl-6-phenoxyhexyl)-3-(7-oxo-7-propan-2-yloxyhept-2-enyl)-4-(4-phenylbenzoyl)oxycyclopentyl] 4-phenylbenzoate
SMILESCC(C)OC(=O)CCCC=CCC1C(OC(=O)c2ccc(-c3ccccc3)cc2)CC(OC(=O)c2ccc(-c3ccccc3)cc2)C1CCC(C)C(C)C(F)COc1ccccc1
InChIInChI=1S/C55H61FO7/c1-38(2)61-53(57)25-17-6-5-16-24-48-49(35-26-39(3)40(4)50(56)37-60-47-22-14-9-15-23-47)52(63-55(59)46-33-29-44(30-34-46)42-20-12-8-13-21-42)36-51(48)62-54(58)45-31-27-43(28-32-45)41-18-10-7-11-19-41/h5,7-16,18-23,27-34,38-40,48-52H,6,17,24-26,35-37H2,1-4H3
InChIKeyIMCWREOWGYSGKC-UHFFFAOYSA-N
MW853.08 g/mol
LogP12.95
Rot. Bonds21

About [2-(5-fluoro-3,4-dimethyl-6-phenoxyhexyl)-3-(7-oxo-7-propan-2-yloxyhept-2-enyl)-4-(4-phenylbenzoyl)oxycyclopentyl] 4-phenylbenzoate

[2-(5-fluoro-3,4-dimethyl-6-phenoxyhexyl)-3-(7-oxo-7-propan-2-yloxyhept-2-enyl)-4-(4-phenylbenzoyl)oxycyclopentyl] 4-phenylbenzoate (PubChem CID 123679043) has the molecular formula C55H61FO7 and a molecular weight of 853.08 g/mol. Its IUPAC name is [2-(5-fluoro-3,4-dimethyl-6-phenoxyhexyl)-3-(7-oxo-7-propan-2-yloxyhept-2-enyl)-4-(4-phenylbenzoyl)oxycyclopentyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[2-(5-fluoro-3,4-dimethyl-6-phenoxyhexyl)-3-(7-oxo-7-propan-2-yloxyhept-2-enyl)-4-(4-phenylbenzoyl)oxycyclopentyl] 4-phenylbenzoate
PubChem CID123679043
Molecular FormulaC55H61FO7
Molecular Weight853.08 g/mol
Exact Mass852.44
IUPAC Name[2-(5-fluoro-3,4-dimethyl-6-phenoxyhexyl)-3-(7-oxo-7-propan-2-yloxyhept-2-enyl)-4-(4-phenylbenzoyl)oxycyclopentyl] 4-phenylbenzoate
SMILESCC(C)OC(=O)CCCC=CCC1C(OC(=O)c2ccc(-c3ccccc3)cc2)CC(OC(=O)c2ccc(-c3ccccc3)cc2)C1CCC(C)C(C)C(F)COc1ccccc1
InChIInChI=1S/C55H61FO7/c1-38(2)61-53(57)25-17-6-5-16-24-48-49(35-26-39(3)40(4)50(56)37-60-47-22-14-9-15-23-47)52(63-55(59)46-33-29-44(30-34-46)42-20-12-8-13-21-42)36-51(48)62-54(58)45-31-27-43(28-32-45)41-18-10-7-11-19-41/h5,7-16,18-23,27-34,38-40,48-52H,6,17,24-26,35-37H2,1-4H3
InChIKeyIMCWREOWGYSGKC-UHFFFAOYSA-N
XLogP12.95
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.08
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-(5-fluoro-3,4-dimethyl-6-phenoxyhexyl)-3-(7-oxo-7-propan-2-yloxyhept-2-enyl)-4-(4-phenylbenzoyl)oxycyclopentyl] 4-phenylbenzoate with MolForge

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Related Compounds

propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 139024558
[(1S,2R,3R,4R)-4-benzoyloxy-3-[(E)-5-(furan-2-yl)-3-hydroxypent-1-enyl]-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] benzoate
CID 139219530
propan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate
CID 171042383
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 126705938
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
propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958041
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-5-triethylsilyloxy-3-trimethylsilyloxycyclopentyl]hept-5-enoate
CID 23649139
propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate
CID 123715851
propan-2-yl (E)-7-[2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate
CID 21031323
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 90821985
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 59962083
[(1R,2R,3R,4R)-2-(dimethoxymethyl)-3-(7-methoxy-7-oxohept-3-enyl)-4-phenoxycyclopentyl] 4-phenylbenzoate
CID 70557492

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-3,4-dimethyl-6-phenoxyhexyl)-3-(7-oxo-7-propan-2-yloxyhept-2-enyl)-4-(4-phenylbenzoyl)oxycyclopentyl] 4-phenylbenzoate?
The IUPAC name of [2-(5-fluoro-3,4-dimethyl-6-phenoxyhexyl)-3-(7-oxo-7-propan-2-yloxyhept-2-enyl)-4-(4-phenylbenzoyl)oxycyclopentyl] 4-phenylbenzoate (CID 123679043) is [2-(5-fluoro-3,4-dimethyl-6-phenoxyhexyl)-3-(7-oxo-7-propan-2-yloxyhept-2-enyl)-4-(4-phenylbenzoyl)oxycyclopentyl] 4-phenylbenzoate.
What is the SMILES notation for [2-(5-fluoro-3,4-dimethyl-6-phenoxyhexyl)-3-(7-oxo-7-propan-2-yloxyhept-2-enyl)-4-(4-phenylbenzoyl)oxycyclopentyl] 4-phenylbenzoate?
The canonical SMILES for [2-(5-fluoro-3,4-dimethyl-6-phenoxyhexyl)-3-(7-oxo-7-propan-2-yloxyhept-2-enyl)-4-(4-phenylbenzoyl)oxycyclopentyl] 4-phenylbenzoate is CC(C)OC(=O)CCCC=CCC1C(OC(=O)c2ccc(-c3ccccc3)cc2)CC(OC(=O)c2ccc(-c3ccccc3)cc2)C1CCC(C)C(C)C(F)COc1ccccc1.
What is the InChIKey of [2-(5-fluoro-3,4-dimethyl-6-phenoxyhexyl)-3-(7-oxo-7-propan-2-yloxyhept-2-enyl)-4-(4-phenylbenzoyl)oxycyclopentyl] 4-phenylbenzoate?
The InChIKey is IMCWREOWGYSGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61FO7/c1-38(2)61-53(57)25-17-6-5-16-24-48-49(35-26-39(3)40(4)50(56)37-60-47-22-14-9-15-23-47)52(63-55(59)46-33-29-44(30-34-46)42-20-12-8-13-21-42)36-51(48)62-54(58)45-31-27-43(28-32-45)41-18-10-7-11-19-41/h5,7-16,18-23,27-34,38-40,48-52H,6,17,24-26,35-37H2,1-4H3.
What are the key properties of [2-(5-fluoro-3,4-dimethyl-6-phenoxyhexyl)-3-(7-oxo-7-propan-2-yloxyhept-2-enyl)-4-(4-phenylbenzoyl)oxycyclopentyl] 4-phenylbenzoate?
[2-(5-fluoro-3,4-dimethyl-6-phenoxyhexyl)-3-(7-oxo-7-propan-2-yloxyhept-2-enyl)-4-(4-phenylbenzoyl)oxycyclopentyl] 4-phenylbenzoate has a molecular weight of 853.08 g/mol, XLogP of 12.95, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-3,4-dimethyl-6-phenoxyhexyl)-3-(7-oxo-7-propan-2-yloxyhept-2-enyl)-4-(4-phenylbenzoyl)oxycyclopentyl] 4-phenylbenzoate is sourced from PubChem (CID 123679043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).