ethane;2-morpholin-4-ylethyl 6-[5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hex-5-enoate

C31H50ClNO5 — CID 143891135

IUPACethane;2-morpholin-4-ylethyl 6-[5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hex-5-enoate
SMILESCC.CCCCCC(O)c1ccc(C2C(O)CC(Cl)C2C=CCCCC(=O)OCCN2CCOCC2)cc1
InChIInChI=1S/C29H44ClNO5.C2H6/c1-2-3-5-9-26(32)22-11-13-23(14-12-22)29-24(25(30)21-27(29)33)8-6-4-7-10-28(34)36-20-17-31-15-18-35-19-16-31;1-2/h6,8,11-14,24-27,29,32-33H,2-5,7,9-10,15-21H2,1H3;1-2H3
InChIKeyMMVNBMNJDBFSGM-UHFFFAOYSA-N
MW552.20 g/mol
LogP6.00
Rot. Bonds14

About ethane;2-morpholin-4-ylethyl 6-[5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hex-5-enoate

ethane;2-morpholin-4-ylethyl 6-[5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hex-5-enoate (PubChem CID 143891135) has the molecular formula C31H50ClNO5 and a molecular weight of 552.20 g/mol. Its IUPAC name is ethane;2-morpholin-4-ylethyl 6-[5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hex-5-enoate.

Molecular Properties

Compound Nameethane;2-morpholin-4-ylethyl 6-[5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hex-5-enoate
PubChem CID143891135
Molecular FormulaC31H50ClNO5
Molecular Weight552.20 g/mol
Exact Mass551.34
IUPAC Nameethane;2-morpholin-4-ylethyl 6-[5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hex-5-enoate
SMILESCC.CCCCCC(O)c1ccc(C2C(O)CC(Cl)C2C=CCCCC(=O)OCCN2CCOCC2)cc1
InChIInChI=1S/C29H44ClNO5.C2H6/c1-2-3-5-9-26(32)22-11-13-23(14-12-22)29-24(25(30)21-27(29)33)8-6-4-7-10-28(34)36-20-17-31-15-18-35-19-16-31;1-2/h6,8,11-14,24-27,29,32-33H,2-5,7,9-10,15-21H2,1H3;1-2H3
InChIKeyMMVNBMNJDBFSGM-UHFFFAOYSA-N
XLogP6.00
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.20
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 159642131
propyl (E)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate
CID 67018056
2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate
CID 123217656
methyl 7-[(1R,2S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 90951108
propan-2-yl 7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate
CID 67018024
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
CID 68862433
(Z)-7-[(1R,2S,3S,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68585316
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018007
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018005
2-morpholin-4-ylethyl (Z)-hept-5-enoate
CID 143867024
2-morpholin-4-ylethyl octanoate
CID 23118480
methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 70879852

Frequently Asked Questions

What is the IUPAC name of ethane;2-morpholin-4-ylethyl 6-[5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hex-5-enoate?
The IUPAC name of ethane;2-morpholin-4-ylethyl 6-[5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hex-5-enoate (CID 143891135) is ethane;2-morpholin-4-ylethyl 6-[5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hex-5-enoate.
What is the SMILES notation for ethane;2-morpholin-4-ylethyl 6-[5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hex-5-enoate?
The canonical SMILES for ethane;2-morpholin-4-ylethyl 6-[5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hex-5-enoate is CC.CCCCCC(O)c1ccc(C2C(O)CC(Cl)C2C=CCCCC(=O)OCCN2CCOCC2)cc1.
What is the InChIKey of ethane;2-morpholin-4-ylethyl 6-[5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hex-5-enoate?
The InChIKey is MMVNBMNJDBFSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44ClNO5.C2H6/c1-2-3-5-9-26(32)22-11-13-23(14-12-22)29-24(25(30)21-27(29)33)8-6-4-7-10-28(34)36-20-17-31-15-18-35-19-16-31;1-2/h6,8,11-14,24-27,29,32-33H,2-5,7,9-10,15-21H2,1H3;1-2H3.
What are the key properties of ethane;2-morpholin-4-ylethyl 6-[5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hex-5-enoate?
ethane;2-morpholin-4-ylethyl 6-[5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hex-5-enoate has a molecular weight of 552.20 g/mol, XLogP of 6.00, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-morpholin-4-ylethyl 6-[5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hex-5-enoate is sourced from PubChem (CID 143891135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).