ethyl (E)-7-[benzoyl-[2-(2-ethoxy-2-oxoethyl)cyclopentyl]amino]hept-2-enoate

C25H35NO5 — CID 14528625

IUPACethyl (E)-7-[benzoyl-[2-(2-ethoxy-2-oxoethyl)cyclopentyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/CCCCN(C(=O)c1ccccc1)C1CCCC1CC(=O)OCC
InChIInChI=1S/C25H35NO5/c1-3-30-23(27)17-10-5-6-11-18-26(25(29)20-13-8-7-9-14-20)22-16-12-15-21(22)19-24(28)31-4-2/h7-10,13-14,17,21-22H,3-6,11-12,15-16,18-19H2,1-2H3/b17-10+
InChIKeyQTUXOEZYJCHGQN-LICLKQGHSA-N
MW429.56 g/mol
LogP4.54
Rot. Bonds12

About ethyl (E)-7-[benzoyl-[2-(2-ethoxy-2-oxoethyl)cyclopentyl]amino]hept-2-enoate

ethyl (E)-7-[benzoyl-[2-(2-ethoxy-2-oxoethyl)cyclopentyl]amino]hept-2-enoate (PubChem CID 14528625) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is ethyl (E)-7-[benzoyl-[2-(2-ethoxy-2-oxoethyl)cyclopentyl]amino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-7-[benzoyl-[2-(2-ethoxy-2-oxoethyl)cyclopentyl]amino]hept-2-enoate
PubChem CID14528625
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Nameethyl (E)-7-[benzoyl-[2-(2-ethoxy-2-oxoethyl)cyclopentyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/CCCCN(C(=O)c1ccccc1)C1CCCC1CC(=O)OCC
InChIInChI=1S/C25H35NO5/c1-3-30-23(27)17-10-5-6-11-18-26(25(29)20-13-8-7-9-14-20)22-16-12-15-21(22)19-24(28)31-4-2/h7-10,13-14,17,21-22H,3-6,11-12,15-16,18-19H2,1-2H3/b17-10+
InChIKeyQTUXOEZYJCHGQN-LICLKQGHSA-N
XLogP4.54
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-[benzoyl-[2-(2-ethoxy-2-oxoethyl)cyclopentyl]amino]hept-2-enoate?
The IUPAC name of ethyl (E)-7-[benzoyl-[2-(2-ethoxy-2-oxoethyl)cyclopentyl]amino]hept-2-enoate (CID 14528625) is ethyl (E)-7-[benzoyl-[2-(2-ethoxy-2-oxoethyl)cyclopentyl]amino]hept-2-enoate.
What is the SMILES notation for ethyl (E)-7-[benzoyl-[2-(2-ethoxy-2-oxoethyl)cyclopentyl]amino]hept-2-enoate?
The canonical SMILES for ethyl (E)-7-[benzoyl-[2-(2-ethoxy-2-oxoethyl)cyclopentyl]amino]hept-2-enoate is CCOC(=O)/C=C/CCCCN(C(=O)c1ccccc1)C1CCCC1CC(=O)OCC.
What is the InChIKey of ethyl (E)-7-[benzoyl-[2-(2-ethoxy-2-oxoethyl)cyclopentyl]amino]hept-2-enoate?
The InChIKey is QTUXOEZYJCHGQN-LICLKQGHSA-N. The full InChI is InChI=1S/C25H35NO5/c1-3-30-23(27)17-10-5-6-11-18-26(25(29)20-13-8-7-9-14-20)22-16-12-15-21(22)19-24(28)31-4-2/h7-10,13-14,17,21-22H,3-6,11-12,15-16,18-19H2,1-2H3/b17-10+.
What are the key properties of ethyl (E)-7-[benzoyl-[2-(2-ethoxy-2-oxoethyl)cyclopentyl]amino]hept-2-enoate?
ethyl (E)-7-[benzoyl-[2-(2-ethoxy-2-oxoethyl)cyclopentyl]amino]hept-2-enoate has a molecular weight of 429.56 g/mol, XLogP of 4.54, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-[benzoyl-[2-(2-ethoxy-2-oxoethyl)cyclopentyl]amino]hept-2-enoate is sourced from PubChem (CID 14528625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).