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

C29H34ClNO5 — CID 70513681

IUPAC(Z)-7-[(1R,2R,5S)-5-[[4-(4-chlorophenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H](OCc2ccc(-c3ccc(Cl)cc3)cc2)CC(=O)[C@@H]1N1CCOCC1
InChIInChI=1S/C29H34ClNO5/c30-24-13-11-23(12-14-24)22-9-7-21(8-10-22)20-36-27-19-26(32)29(31-15-17-35-18-16-31)25(27)5-3-1-2-4-6-28(33)34/h1,3,7-14,25,27,29H,2,4-6,15-20H2,(H,33,34)/b3-1-/t25-,27-,29+/m0/s1
InChIKeyWSINVMXWLGYVNG-KQGDVLDNSA-N
MW512.05 g/mol
LogP5.38
Rot. Bonds11

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

(Z)-7-[(1R,2R,5S)-5-[[4-(4-chlorophenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid (PubChem CID 70513681) has the molecular formula C29H34ClNO5 and a molecular weight of 512.05 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-5-[[4-(4-chlorophenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,5S)-5-[[4-(4-chlorophenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
PubChem CID70513681
Molecular FormulaC29H34ClNO5
Molecular Weight512.05 g/mol
Exact Mass511.21
IUPAC Name(Z)-7-[(1R,2R,5S)-5-[[4-(4-chlorophenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H](OCc2ccc(-c3ccc(Cl)cc3)cc2)CC(=O)[C@@H]1N1CCOCC1
InChIInChI=1S/C29H34ClNO5/c30-24-13-11-23(12-14-24)22-9-7-21(8-10-22)20-36-27-19-26(32)29(31-15-17-35-18-16-31)25(27)5-3-1-2-4-6-28(33)34/h1,3,7-14,25,27,29H,2,4-6,15-20H2,(H,33,34)/b3-1-/t25-,27-,29+/m0/s1
InChIKeyWSINVMXWLGYVNG-KQGDVLDNSA-N
XLogP5.38
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.05
LogP ≤ 55.38
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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Related Compounds

(Z)-7-[(1R,2R,5S)-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 70374535
7-[(1R,2R,5S)-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 54463478
(Z)-7-[(1S,2S,5R)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 70514724
(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid
CID 12786379
(Z)-6-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hex-5-enoic acid
CID 163892066
(Z)-7-[(1S,2S,5R)-5-[(4-aminophenyl)methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid
CID 70507196
(Z)-7-[(1S,2S,5R)-5-[(4-benzylthiophen-2-yl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 70513558
(Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid
CID 12786399
calcium bis((E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate)
CID 171042450
7-[(1R,2R,5S)-5-[[4-(3-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid
CID 54360855
(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[3-(4-phenylphenyl)propoxy]cyclopentyl]hept-4-enoic acid
CID 70549533
sodium methyl-[(E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoxy]-oxophosphanium
CID 11214956

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,5S)-5-[[4-(4-chlorophenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,5S)-5-[[4-(4-chlorophenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid (CID 70513681) is (Z)-7-[(1R,2R,5S)-5-[[4-(4-chlorophenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,5S)-5-[[4-(4-chlorophenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,5S)-5-[[4-(4-chlorophenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1[C@@H](OCc2ccc(-c3ccc(Cl)cc3)cc2)CC(=O)[C@@H]1N1CCOCC1.
What is the InChIKey of (Z)-7-[(1R,2R,5S)-5-[[4-(4-chlorophenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is WSINVMXWLGYVNG-KQGDVLDNSA-N. The full InChI is InChI=1S/C29H34ClNO5/c30-24-13-11-23(12-14-24)22-9-7-21(8-10-22)20-36-27-19-26(32)29(31-15-17-35-18-16-31)25(27)5-3-1-2-4-6-28(33)34/h1,3,7-14,25,27,29H,2,4-6,15-20H2,(H,33,34)/b3-1-/t25-,27-,29+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,5S)-5-[[4-(4-chlorophenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,5S)-5-[[4-(4-chlorophenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 512.05 g/mol, XLogP of 5.38, 11 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)-5-[[4-(4-chlorophenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70513681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).