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

C30H37NO6 — CID 12941402

IUPAC(Z)-7-[(1R,2R,5S)-5-[[4-(4-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
SMILESCOc1ccc(-c2ccc(CO[C@H]3CC(=O)[C@H](N4CCOCC4)[C@H]3C/C=C\CCCC(=O)O)cc2)cc1
InChIInChI=1S/C30H37NO6/c1-35-25-14-12-24(13-15-25)23-10-8-22(9-11-23)21-37-28-20-27(32)30(31-16-18-36-19-17-31)26(28)6-4-2-3-5-7-29(33)34/h2,4,8-15,26,28,30H,3,5-7,16-21H2,1H3,(H,33,34)/b4-2-/t26-,28-,30+/m0/s1
InChIKeyNGSHJIGVWFGTFN-IGWOYWMQSA-N
MW507.63 g/mol
LogP4.74
Rot. Bonds12

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

(Z)-7-[(1R,2R,5S)-5-[[4-(4-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid (PubChem CID 12941402) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-5-[[4-(4-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,5S)-5-[[4-(4-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
PubChem CID12941402
Molecular FormulaC30H37NO6
Molecular Weight507.63 g/mol
Exact Mass507.26
IUPAC Name(Z)-7-[(1R,2R,5S)-5-[[4-(4-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
SMILESCOc1ccc(-c2ccc(CO[C@H]3CC(=O)[C@H](N4CCOCC4)[C@H]3C/C=C\CCCC(=O)O)cc2)cc1
InChIInChI=1S/C30H37NO6/c1-35-25-14-12-24(13-15-25)23-10-8-22(9-11-23)21-37-28-20-27(32)30(31-16-18-36-19-17-31)26(28)6-4-2-3-5-7-29(33)34/h2,4,8-15,26,28,30H,3,5-7,16-21H2,1H3,(H,33,34)/b4-2-/t26-,28-,30+/m0/s1
InChIKeyNGSHJIGVWFGTFN-IGWOYWMQSA-N
XLogP4.74
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-5-[[4-(4-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,5S)-5-[[4-(4-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid (CID 12941402) is (Z)-7-[(1R,2R,5S)-5-[[4-(4-methoxyphenyl)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-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,5S)-5-[[4-(4-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid is COc1ccc(-c2ccc(CO[C@H]3CC(=O)[C@H](N4CCOCC4)[C@H]3C/C=C\CCCC(=O)O)cc2)cc1.
What is the InChIKey of (Z)-7-[(1R,2R,5S)-5-[[4-(4-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is NGSHJIGVWFGTFN-IGWOYWMQSA-N. The full InChI is InChI=1S/C30H37NO6/c1-35-25-14-12-24(13-15-25)23-10-8-22(9-11-23)21-37-28-20-27(32)30(31-16-18-36-19-17-31)26(28)6-4-2-3-5-7-29(33)34/h2,4,8-15,26,28,30H,3,5-7,16-21H2,1H3,(H,33,34)/b4-2-/t26-,28-,30+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,5S)-5-[[4-(4-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,5S)-5-[[4-(4-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 507.63 g/mol, XLogP of 4.74, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,5S)-5-[[4-(4-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 12941402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).