methyl 7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]heptanoate

C26H39ClO4 — CID 23549468

IUPACmethyl 7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(Cl)CC(O)C1c1ccc(C(O)C2CCCCC2)cc1
InChIInChI=1S/C26H39ClO4/c1-31-24(29)12-8-3-2-7-11-21-22(27)17-23(28)25(21)18-13-15-20(16-14-18)26(30)19-9-5-4-6-10-19/h13-16,19,21-23,25-26,28,30H,2-12,17H2,1H3
InChIKeyJHUZQUMJNPQVQM-UHFFFAOYSA-N
MW451.05 g/mol
LogP5.89
Rot. Bonds10

About methyl 7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]heptanoate

methyl 7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]heptanoate (PubChem CID 23549468) has the molecular formula C26H39ClO4 and a molecular weight of 451.05 g/mol. Its IUPAC name is methyl 7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]heptanoate
PubChem CID23549468
Molecular FormulaC26H39ClO4
Molecular Weight451.05 g/mol
Exact Mass450.25
IUPAC Namemethyl 7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(Cl)CC(O)C1c1ccc(C(O)C2CCCCC2)cc1
InChIInChI=1S/C26H39ClO4/c1-31-24(29)12-8-3-2-7-11-21-22(27)17-23(28)25(21)18-13-15-20(16-14-18)26(30)19-9-5-4-6-10-19/h13-16,19,21-23,25-26,28,30H,2-12,17H2,1H3
InChIKeyJHUZQUMJNPQVQM-UHFFFAOYSA-N
XLogP5.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.05
LogP ≤ 55.89
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,2S,3R,5S)-5-chloro-2-[4-(2-cyclohexyl-1-hydroxyethyl)phenyl]-3-hydroxycyclopentyl]heptanoate
CID 68864560
methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 69352402
methyl (E)-7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 23549467
methyl 7-[(1R,5R)-5-chloro-3-hydroxy-2-[4-(hydroxymethyl)phenyl]cyclopentyl]heptanoate
CID 69365919
methyl 7-[5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]heptanoate
CID 23549465
7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid
CID 58894597
7-[5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]heptanoic acid
CID 76579762
methyl 7-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate
CID 11955357
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid
CID 59794660
5-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]pentanoic acid
CID 89148457
5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid
CID 89148440
methyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate
CID 23549443

Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]heptanoate?
The IUPAC name of methyl 7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]heptanoate (CID 23549468) is methyl 7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]heptanoate is COC(=O)CCCCCCC1C(Cl)CC(O)C1c1ccc(C(O)C2CCCCC2)cc1.
What is the InChIKey of methyl 7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]heptanoate?
The InChIKey is JHUZQUMJNPQVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39ClO4/c1-31-24(29)12-8-3-2-7-11-21-22(27)17-23(28)25(21)18-13-15-20(16-14-18)26(30)19-9-5-4-6-10-19/h13-16,19,21-23,25-26,28,30H,2-12,17H2,1H3.
What are the key properties of methyl 7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]heptanoate?
methyl 7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]heptanoate has a molecular weight of 451.05 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]heptanoate is sourced from PubChem (CID 23549468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).