methyl 7-[5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]heptanoate

C23H33ClO4 — CID 23549465

IUPACmethyl 7-[5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(Cl)CC(O)C1c1ccc(C2(O)CCC2)cc1
InChIInChI=1S/C23H33ClO4/c1-28-21(26)8-5-3-2-4-7-18-19(24)15-20(25)22(18)16-9-11-17(12-10-16)23(27)13-6-14-23/h9-12,18-20,22,25,27H,2-8,13-15H2,1H3
InChIKeyVTASWXKZFIHLTQ-UHFFFAOYSA-N
MW408.97 g/mol
LogP4.64
Rot. Bonds9

About methyl 7-[5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]heptanoate

methyl 7-[5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]heptanoate (PubChem CID 23549465) has the molecular formula C23H33ClO4 and a molecular weight of 408.97 g/mol. Its IUPAC name is methyl 7-[5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]heptanoate
PubChem CID23549465
Molecular FormulaC23H33ClO4
Molecular Weight408.97 g/mol
Exact Mass408.21
IUPAC Namemethyl 7-[5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(Cl)CC(O)C1c1ccc(C2(O)CCC2)cc1
InChIInChI=1S/C23H33ClO4/c1-28-21(26)8-5-3-2-4-7-18-19(24)15-20(25)22(18)16-9-11-17(12-10-16)23(27)13-6-14-23/h9-12,18-20,22,25,27H,2-8,13-15H2,1H3
InChIKeyVTASWXKZFIHLTQ-UHFFFAOYSA-N
XLogP4.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 54.64
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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Related Compounds

methyl 7-[(1R,5R)-5-chloro-3-hydroxy-2-[4-(hydroxymethyl)phenyl]cyclopentyl]heptanoate
CID 69365919
methyl 7-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate
CID 11955357
methyl 7-[(1R,2S,3R,5S)-5-chloro-2-[4-(2-cyclohexyl-1-hydroxyethyl)phenyl]-3-hydroxycyclopentyl]heptanoate
CID 68864560
methyl 7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]heptanoate
CID 23549468
methyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate
CID 23549443
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 69351662
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate
CID 24873417
7-[5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid
CID 76579762
7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid
CID 58894597
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid
CID 59794660
methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]cyclopentyl]hept-5-enoate
CID 69352692
5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid
CID 89148440

Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]heptanoate (CID 23549465) is methyl 7-[5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]heptanoate is COC(=O)CCCCCCC1C(Cl)CC(O)C1c1ccc(C2(O)CCC2)cc1.
What is the InChIKey of methyl 7-[5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]heptanoate?
The InChIKey is VTASWXKZFIHLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClO4/c1-28-21(26)8-5-3-2-4-7-18-19(24)15-20(25)22(18)16-9-11-17(12-10-16)23(27)13-6-14-23/h9-12,18-20,22,25,27H,2-8,13-15H2,1H3.
What are the key properties of methyl 7-[5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]heptanoate?
methyl 7-[5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]heptanoate has a molecular weight of 408.97 g/mol, XLogP of 4.64, 9 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-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]heptanoate is sourced from PubChem (CID 23549465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).