(2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one

C39H54N2O3 — CID 71519171

IUPAC(2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one
SMILESO=C1/C(=C/c2ccc(OCCCCN3CCCCCC3)cc2)CC/C1=C\c1ccc(OCCCCN2CCCCCC2)cc1
InChIInChI=1S/C39H54N2O3/c42-39-35(31-33-13-19-37(20-14-33)43-29-11-9-27-40-23-5-1-2-6-24-40)17-18-36(39)32-34-15-21-38(22-16-34)44-30-12-10-28-41-25-7-3-4-8-26-41/h13-16,19-22,31-32H,1-12,17-18,23-30H2/b35-31+,36-32+
InChIKeyRBCZZIOIRVETOL-QUTRQNJUSA-N
MW598.87 g/mol
LogP8.59
Rot. Bonds14

About (2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one

(2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one (PubChem CID 71519171) has the molecular formula C39H54N2O3 and a molecular weight of 598.87 g/mol. Its IUPAC name is (2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one
PubChem CID71519171
Molecular FormulaC39H54N2O3
Molecular Weight598.87 g/mol
Exact Mass598.41
IUPAC Name(2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one
SMILESO=C1/C(=C/c2ccc(OCCCCN3CCCCCC3)cc2)CC/C1=C\c1ccc(OCCCCN2CCCCCC2)cc1
InChIInChI=1S/C39H54N2O3/c42-39-35(31-33-13-19-37(20-14-33)43-29-11-9-27-40-23-5-1-2-6-24-40)17-18-36(39)32-34-15-21-38(22-16-34)44-30-12-10-28-41-25-7-3-4-8-26-41/h13-16,19-22,31-32H,1-12,17-18,23-30H2/b35-31+,36-32+
InChIKeyRBCZZIOIRVETOL-QUTRQNJUSA-N
XLogP8.59
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one
CID 71518857
(2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one
CID 71518525
2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one
CID 5189711
(2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]-4-[4-(2-piperidin-1-ylethoxy)benzoyl]cyclohexan-1-one
CID 86576856
2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one
CID 69497980
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
(3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride
CID 69053335
1-[4-(4-iodophenoxy)butyl]pyrrolidine
CID 2232625
(3E)-7-ethoxy-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methylidene]chromen-4-one;hydrochloride
CID 118734143
(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one
CID 87674533
1-[8-[4-(piperidin-1-ylmethyl)phenoxy]octyl]piperidine
CID 46929919

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one (CID 71519171) is (2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one is O=C1/C(=C/c2ccc(OCCCCN3CCCCCC3)cc2)CC/C1=C\c1ccc(OCCCCN2CCCCCC2)cc1.
What is the InChIKey of (2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one?
The InChIKey is RBCZZIOIRVETOL-QUTRQNJUSA-N. The full InChI is InChI=1S/C39H54N2O3/c42-39-35(31-33-13-19-37(20-14-33)43-29-11-9-27-40-23-5-1-2-6-24-40)17-18-36(39)32-34-15-21-38(22-16-34)44-30-12-10-28-41-25-7-3-4-8-26-41/h13-16,19-22,31-32H,1-12,17-18,23-30H2/b35-31+,36-32+.
What are the key properties of (2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one?
(2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one has a molecular weight of 598.87 g/mol, XLogP of 8.59, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one is sourced from PubChem (CID 71519171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).