methyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate

C27H41ClO4 — CID 23549443

IUPACmethyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate
SMILESCCCC1(C(O)c2cccc(C3C(O)CC(Cl)C3CCCCCCC(=O)OC)c2)CCC1
InChIInChI=1S/C27H41ClO4/c1-3-14-27(15-9-16-27)26(31)20-11-8-10-19(17-20)25-21(22(28)18-23(25)29)12-6-4-5-7-13-24(30)32-2/h8,10-11,17,21-23,25-26,29,31H,3-7,9,12-16,18H2,1-2H3
InChIKeyPAZBGXZBOAQSBR-UHFFFAOYSA-N
MW465.07 g/mol
LogP6.28
Rot. Bonds12

About methyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate

methyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate (PubChem CID 23549443) has the molecular formula C27H41ClO4 and a molecular weight of 465.07 g/mol. Its IUPAC name is methyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate
PubChem CID23549443
Molecular FormulaC27H41ClO4
Molecular Weight465.07 g/mol
Exact Mass464.27
IUPAC Namemethyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate
SMILESCCCC1(C(O)c2cccc(C3C(O)CC(Cl)C3CCCCCCC(=O)OC)c2)CCC1
InChIInChI=1S/C27H41ClO4/c1-3-14-27(15-9-16-27)26(31)20-11-8-10-19(17-20)25-21(22(28)18-23(25)29)12-6-4-5-7-13-24(30)32-2/h8,10-11,17,21-23,25-26,29,31H,3-7,9,12-16,18H2,1-2H3
InChIKeyPAZBGXZBOAQSBR-UHFFFAOYSA-N
XLogP6.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.07
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate (CID 23549443) is methyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate is CCCC1(C(O)c2cccc(C3C(O)CC(Cl)C3CCCCCCC(=O)OC)c2)CCC1.
What is the InChIKey of methyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate?
The InChIKey is PAZBGXZBOAQSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41ClO4/c1-3-14-27(15-9-16-27)26(31)20-11-8-10-19(17-20)25-21(22(28)18-23(25)29)12-6-4-5-7-13-24(30)32-2/h8,10-11,17,21-23,25-26,29,31H,3-7,9,12-16,18H2,1-2H3.
What are the key properties of methyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate?
methyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate has a molecular weight of 465.07 g/mol, XLogP of 6.28, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate is sourced from PubChem (CID 23549443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).