(4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate

C29H42F2O5 — CID 158412747

IUPAC(4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C29H42F2O5/c1-4-5-18-29(30,31)27(33)17-16-24-21(2)19-26(32)25(24)10-8-6-7-9-11-28(34)36-20-22-12-14-23(35-3)15-13-22/h12-15,21,24-25H,4-11,16-20H2,1-3H3/t21-,24+,25-/m1/s1
InChIKeyGZMYBENMLMHXOP-IEZKXTBUSA-N
MW508.65 g/mol
LogP7.10
Rot. Bonds17

About (4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate

(4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate (PubChem CID 158412747) has the molecular formula C29H42F2O5 and a molecular weight of 508.65 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate
PubChem CID158412747
Molecular FormulaC29H42F2O5
Molecular Weight508.65 g/mol
Exact Mass508.30
IUPAC Name(4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C29H42F2O5/c1-4-5-18-29(30,31)27(33)17-16-24-21(2)19-26(32)25(24)10-8-6-7-9-11-28(34)36-20-22-12-14-23(35-3)15-13-22/h12-15,21,24-25H,4-11,16-20H2,1-3H3/t21-,24+,25-/m1/s1
InChIKeyGZMYBENMLMHXOP-IEZKXTBUSA-N
XLogP7.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
The IUPAC name of (4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate (CID 158412747) is (4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
The canonical SMILES for (4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate is CCCCC(F)(F)C(=O)CC[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
The InChIKey is GZMYBENMLMHXOP-IEZKXTBUSA-N. The full InChI is InChI=1S/C29H42F2O5/c1-4-5-18-29(30,31)27(33)17-16-24-21(2)19-26(32)25(24)10-8-6-7-9-11-28(34)36-20-22-12-14-23(35-3)15-13-22/h12-15,21,24-25H,4-11,16-20H2,1-3H3/t21-,24+,25-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
(4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate has a molecular weight of 508.65 g/mol, XLogP of 7.10, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 158412747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).