2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate

C30H44ClNO5 — CID 123217656

IUPAC2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate
SMILESCCCCCC(=O)c1ccc([C@@H]2[C@@H](CC=CCCCC(=O)OCCN3CCOCC3)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C30H44ClNO5/c1-2-3-6-10-27(33)23-12-14-24(15-13-23)30-25(26(31)22-28(30)34)9-7-4-5-8-11-29(35)37-21-18-32-16-19-36-20-17-32/h4,7,12-15,25-26,28,30,34H,2-3,5-6,8-11,16-22H2,1H3/t25-,26+,28+,30+/m0/s1
InChIKeyNZTVOKQIQKWYRX-XLGZKVCWSA-N
MW534.14 g/mol
LogP5.51
Rot. Bonds15

About 2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate

2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate (PubChem CID 123217656) has the molecular formula C30H44ClNO5 and a molecular weight of 534.14 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate
PubChem CID123217656
Molecular FormulaC30H44ClNO5
Molecular Weight534.14 g/mol
Exact Mass533.29
IUPAC Name2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate
SMILESCCCCCC(=O)c1ccc([C@@H]2[C@@H](CC=CCCCC(=O)OCCN3CCOCC3)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C30H44ClNO5/c1-2-3-6-10-27(33)23-12-14-24(15-13-23)30-25(26(31)22-28(30)34)9-7-4-5-8-11-29(35)37-21-18-32-16-19-36-20-17-32/h4,7,12-15,25-26,28,30,34H,2-3,5-6,8-11,16-22H2,1H3/t25-,26+,28+,30+/m0/s1
InChIKeyNZTVOKQIQKWYRX-XLGZKVCWSA-N
XLogP5.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.14
LogP ≤ 55.51
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate?
The IUPAC name of 2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate (CID 123217656) is 2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for 2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for 2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate is CCCCCC(=O)c1ccc([C@@H]2[C@@H](CC=CCCCC(=O)OCCN3CCOCC3)[C@H](Cl)C[C@H]2O)cc1.
What is the InChIKey of 2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate?
The InChIKey is NZTVOKQIQKWYRX-XLGZKVCWSA-N. The full InChI is InChI=1S/C30H44ClNO5/c1-2-3-6-10-27(33)23-12-14-24(15-13-23)30-25(26(31)22-28(30)34)9-7-4-5-8-11-29(35)37-21-18-32-16-19-36-20-17-32/h4,7,12-15,25-26,28,30,34H,2-3,5-6,8-11,16-22H2,1H3/t25-,26+,28+,30+/m0/s1.
What are the key properties of 2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate?
2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 534.14 g/mol, XLogP of 5.51, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 123217656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).