(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid

C35H39NO5 — CID 12786379

IUPAC(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid
SMILESO=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)CC(=O)[C@@H]1N1CCOCC1
InChIInChI=1S/C35H39NO5/c37-32-24-33(31(10-6-1-2-7-11-34(38)39)35(32)36-20-22-40-23-21-36)41-25-26-12-14-28(15-13-26)30-18-16-29(17-19-30)27-8-4-3-5-9-27/h1-5,8-9,12-19,31,33,35H,6-7,10-11,20-25H2,(H,38,39)/b2-1-/t31-,33-,35+/m0/s1
InChIKeyFTTKRKUHCGAVPX-BMANZTBMSA-N
MW553.70 g/mol
LogP6.40
Rot. Bonds12

About (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid

(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid (PubChem CID 12786379) has the molecular formula C35H39NO5 and a molecular weight of 553.70 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid
PubChem CID12786379
Molecular FormulaC35H39NO5
Molecular Weight553.70 g/mol
Exact Mass553.28
IUPAC Name(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid
SMILESO=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)CC(=O)[C@@H]1N1CCOCC1
InChIInChI=1S/C35H39NO5/c37-32-24-33(31(10-6-1-2-7-11-34(38)39)35(32)36-20-22-40-23-21-36)41-25-26-12-14-28(15-13-26)30-18-16-29(17-19-30)27-8-4-3-5-9-27/h1-5,8-9,12-19,31,33,35H,6-7,10-11,20-25H2,(H,38,39)/b2-1-/t31-,33-,35+/m0/s1
InChIKeyFTTKRKUHCGAVPX-BMANZTBMSA-N
XLogP6.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid (CID 12786379) is (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid is O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)CC(=O)[C@@H]1N1CCOCC1.
What is the InChIKey of (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid?
The InChIKey is FTTKRKUHCGAVPX-BMANZTBMSA-N. The full InChI is InChI=1S/C35H39NO5/c37-32-24-33(31(10-6-1-2-7-11-34(38)39)35(32)36-20-22-40-23-21-36)41-25-26-12-14-28(15-13-26)30-18-16-29(17-19-30)27-8-4-3-5-9-27/h1-5,8-9,12-19,31,33,35H,6-7,10-11,20-25H2,(H,38,39)/b2-1-/t31-,33-,35+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid?
(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid has a molecular weight of 553.70 g/mol, XLogP of 6.40, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid is sourced from PubChem (CID 12786379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).