(2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one

C31H38N2O5 — CID 71518525

IUPAC(2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one
SMILESO=C1/C(=C/c2ccc(OCCN3CCOCC3)cc2)CC/C1=C\c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C31H38N2O5/c34-31-27(23-25-1-7-29(8-2-25)37-21-15-32-11-17-35-18-12-32)5-6-28(31)24-26-3-9-30(10-4-26)38-22-16-33-13-19-36-20-14-33/h1-4,7-10,23-24H,5-6,11-22H2/b27-23+,28-24+
InChIKeyLKMNXBDRDCUUJO-LMCGJEQXSA-N
MW518.65 g/mol
LogP3.94
Rot. Bonds10

About (2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one

(2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one (PubChem CID 71518525) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is (2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one
PubChem CID71518525
Molecular FormulaC31H38N2O5
Molecular Weight518.65 g/mol
Exact Mass518.28
IUPAC Name(2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one
SMILESO=C1/C(=C/c2ccc(OCCN3CCOCC3)cc2)CC/C1=C\c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C31H38N2O5/c34-31-27(23-25-1-7-29(8-2-25)37-21-15-32-11-17-35-18-12-32)5-6-28(31)24-26-3-9-30(10-4-26)38-22-16-33-13-19-36-20-14-33/h1-4,7-10,23-24H,5-6,11-22H2/b27-23+,28-24+
InChIKeyLKMNXBDRDCUUJO-LMCGJEQXSA-N
XLogP3.94
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one (CID 71518525) is (2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one is O=C1/C(=C/c2ccc(OCCN3CCOCC3)cc2)CC/C1=C\c1ccc(OCCN2CCOCC2)cc1.
What is the InChIKey of (2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one?
The InChIKey is LKMNXBDRDCUUJO-LMCGJEQXSA-N. The full InChI is InChI=1S/C31H38N2O5/c34-31-27(23-25-1-7-29(8-2-25)37-21-15-32-11-17-35-18-12-32)5-6-28(31)24-26-3-9-30(10-4-26)38-22-16-33-13-19-36-20-14-33/h1-4,7-10,23-24H,5-6,11-22H2/b27-23+,28-24+.
What are the key properties of (2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one?
(2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one has a molecular weight of 518.65 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one is sourced from PubChem (CID 71518525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).