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

C31H39NO5 — CID 70549533

IUPAC(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[3-(4-phenylphenyl)propoxy]cyclopentyl]hept-4-enoic acid
SMILESO=C(O)CC/C=C\CC[C@H]1[C@@H](OCCCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1
InChIInChI=1S/C31H39NO5/c33-28-23-29(37-20-8-9-24-14-16-26(17-15-24)25-10-4-3-5-11-25)27(12-6-1-2-7-13-30(34)35)31(28)32-18-21-36-22-19-32/h1-5,10-11,14-17,27,29,31H,6-9,12-13,18-23H2,(H,34,35)/b2-1-/t27-,29-,31+/m0/s1
InChIKeyXRSPQGHCASVORZ-ULAYCDOJSA-N
MW505.66 g/mol
LogP5.16
Rot. Bonds13

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

(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[3-(4-phenylphenyl)propoxy]cyclopentyl]hept-4-enoic acid (PubChem CID 70549533) has the molecular formula C31H39NO5 and a molecular weight of 505.66 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[3-(4-phenylphenyl)propoxy]cyclopentyl]hept-4-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[3-(4-phenylphenyl)propoxy]cyclopentyl]hept-4-enoic acid
PubChem CID70549533
Molecular FormulaC31H39NO5
Molecular Weight505.66 g/mol
Exact Mass505.28
IUPAC Name(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[3-(4-phenylphenyl)propoxy]cyclopentyl]hept-4-enoic acid
SMILESO=C(O)CC/C=C\CC[C@H]1[C@@H](OCCCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1
InChIInChI=1S/C31H39NO5/c33-28-23-29(37-20-8-9-24-14-16-26(17-15-24)25-10-4-3-5-11-25)27(12-6-1-2-7-13-30(34)35)31(28)32-18-21-36-22-19-32/h1-5,10-11,14-17,27,29,31H,6-9,12-13,18-23H2,(H,34,35)/b2-1-/t27-,29-,31+/m0/s1
InChIKeyXRSPQGHCASVORZ-ULAYCDOJSA-N
XLogP5.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(4-phenylphenyl)propoxy]cyclopentyl]hept-4-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[3-(4-phenylphenyl)propoxy]cyclopentyl]hept-4-enoic acid (CID 70549533) is (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[3-(4-phenylphenyl)propoxy]cyclopentyl]hept-4-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[3-(4-phenylphenyl)propoxy]cyclopentyl]hept-4-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[3-(4-phenylphenyl)propoxy]cyclopentyl]hept-4-enoic acid is O=C(O)CC/C=C\CC[C@H]1[C@@H](OCCCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1.
What is the InChIKey of (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[3-(4-phenylphenyl)propoxy]cyclopentyl]hept-4-enoic acid?
The InChIKey is XRSPQGHCASVORZ-ULAYCDOJSA-N. The full InChI is InChI=1S/C31H39NO5/c33-28-23-29(37-20-8-9-24-14-16-26(17-15-24)25-10-4-3-5-11-25)27(12-6-1-2-7-13-30(34)35)31(28)32-18-21-36-22-19-32/h1-5,10-11,14-17,27,29,31H,6-9,12-13,18-23H2,(H,34,35)/b2-1-/t27-,29-,31+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[3-(4-phenylphenyl)propoxy]cyclopentyl]hept-4-enoic acid?
(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[3-(4-phenylphenyl)propoxy]cyclopentyl]hept-4-enoic acid has a molecular weight of 505.66 g/mol, XLogP of 5.16, 13 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-[3-(4-phenylphenyl)propoxy]cyclopentyl]hept-4-enoic acid is sourced from PubChem (CID 70549533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).