(E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid

C31H39NO5 — CID 12786406

IUPAC(E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
SMILESCOc1ccc(-c2ccc(COC3CC(=O)C(N4CCCCC4)C3CC/C=C/CCC(=O)O)cc2)cc1
InChIInChI=1S/C31H39NO5/c1-36-26-17-15-25(16-18-26)24-13-11-23(12-14-24)22-37-29-21-28(33)31(32-19-7-4-8-20-32)27(29)9-5-2-3-6-10-30(34)35/h2-3,11-18,27,29,31H,4-10,19-22H2,1H3,(H,34,35)/b3-2+
InChIKeySEMGMBHXUVBUIK-NSCUHMNNSA-N
MW505.66 g/mol
LogP5.89
Rot. Bonds12

About (E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid

(E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid (PubChem CID 12786406) has the molecular formula C31H39NO5 and a molecular weight of 505.66 g/mol. Its IUPAC name is (E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid.

Molecular Properties

Compound Name(E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
PubChem CID12786406
Molecular FormulaC31H39NO5
Molecular Weight505.66 g/mol
Exact Mass505.28
IUPAC Name(E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
SMILESCOc1ccc(-c2ccc(COC3CC(=O)C(N4CCCCC4)C3CC/C=C/CCC(=O)O)cc2)cc1
InChIInChI=1S/C31H39NO5/c1-36-26-17-15-25(16-18-26)24-13-11-23(12-14-24)22-37-29-21-28(33)31(32-19-7-4-8-20-32)27(29)9-5-2-3-6-10-30(34)35/h2-3,11-18,27,29,31H,4-10,19-22H2,1H3,(H,34,35)/b3-2+
InChIKeySEMGMBHXUVBUIK-NSCUHMNNSA-N
XLogP5.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.89
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 (E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid?
The IUPAC name of (E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid (CID 12786406) is (E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid.
What is the SMILES notation for (E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid?
The canonical SMILES for (E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid is COc1ccc(-c2ccc(COC3CC(=O)C(N4CCCCC4)C3CC/C=C/CCC(=O)O)cc2)cc1.
What is the InChIKey of (E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid?
The InChIKey is SEMGMBHXUVBUIK-NSCUHMNNSA-N. The full InChI is InChI=1S/C31H39NO5/c1-36-26-17-15-25(16-18-26)24-13-11-23(12-14-24)22-37-29-21-28(33)31(32-19-7-4-8-20-32)27(29)9-5-2-3-6-10-30(34)35/h2-3,11-18,27,29,31H,4-10,19-22H2,1H3,(H,34,35)/b3-2+.
What are the key properties of (E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid?
(E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid has a molecular weight of 505.66 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid is sourced from PubChem (CID 12786406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).