(3E)-7-ethoxy-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methylidene]chromen-4-one;hydrochloride

C26H32ClNO4 — CID 118734143

IUPAC(3E)-7-ethoxy-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methylidene]chromen-4-one;hydrochloride
SMILESCCOc1ccc2c(c1)OC/C(=C\c1ccc(OCCCN3CCCCC3)cc1)C2=O.Cl
InChIInChI=1S/C26H31NO4.ClH/c1-2-29-23-11-12-24-25(18-23)31-19-21(26(24)28)17-20-7-9-22(10-8-20)30-16-6-15-27-13-4-3-5-14-27;/h7-12,17-18H,2-6,13-16,19H2,1H3;1H/b21-17+;
InChIKeyMIFRTSUAZVHAJD-DIRYEVLESA-N
MW458.00 g/mol
LogP5.42
Rot. Bonds8

About (3E)-7-ethoxy-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methylidene]chromen-4-one;hydrochloride

(3E)-7-ethoxy-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methylidene]chromen-4-one;hydrochloride (PubChem CID 118734143) has the molecular formula C26H32ClNO4 and a molecular weight of 458.00 g/mol. Its IUPAC name is (3E)-7-ethoxy-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methylidene]chromen-4-one;hydrochloride.

Molecular Properties

Compound Name(3E)-7-ethoxy-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methylidene]chromen-4-one;hydrochloride
PubChem CID118734143
Molecular FormulaC26H32ClNO4
Molecular Weight458.00 g/mol
Exact Mass457.20
IUPAC Name(3E)-7-ethoxy-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methylidene]chromen-4-one;hydrochloride
SMILESCCOc1ccc2c(c1)OC/C(=C\c1ccc(OCCCN3CCCCC3)cc1)C2=O.Cl
InChIInChI=1S/C26H31NO4.ClH/c1-2-29-23-11-12-24-25(18-23)31-19-21(26(24)28)17-20-7-9-22(10-8-20)30-16-6-15-27-13-4-3-5-14-27;/h7-12,17-18H,2-6,13-16,19H2,1H3;1H/b21-17+;
InChIKeyMIFRTSUAZVHAJD-DIRYEVLESA-N
XLogP5.42
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.00
LogP ≤ 55.42
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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Related Compounds

(3E)-3-[[4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one;hydrochloride
CID 118734147
3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]chromen-4-one
CID 74603716
(2Z)-2-[(4-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride
CID 118723603
(3E)-7-hydroxy-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]chromen-4-one
CID 118734124
(3E)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one
CID 118734146
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride
CID 118723619
7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydrochromen-4-one
CID 141317761
(3E)-7-ethoxy-3-[(3-hydroxy-4-methoxyphenyl)methylidene]chromen-4-one
CID 24987392
(3E)-3-[(4-ethoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 31762948
3-[(4-ethoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 74618182
(2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride
CID 118723572
(2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one
CID 71519171

Frequently Asked Questions

What is the IUPAC name of (3E)-7-ethoxy-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methylidene]chromen-4-one;hydrochloride?
The IUPAC name of (3E)-7-ethoxy-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methylidene]chromen-4-one;hydrochloride (CID 118734143) is (3E)-7-ethoxy-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methylidene]chromen-4-one;hydrochloride.
What is the SMILES notation for (3E)-7-ethoxy-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methylidene]chromen-4-one;hydrochloride?
The canonical SMILES for (3E)-7-ethoxy-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methylidene]chromen-4-one;hydrochloride is CCOc1ccc2c(c1)OC/C(=C\c1ccc(OCCCN3CCCCC3)cc1)C2=O.Cl.
What is the InChIKey of (3E)-7-ethoxy-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methylidene]chromen-4-one;hydrochloride?
The InChIKey is MIFRTSUAZVHAJD-DIRYEVLESA-N. The full InChI is InChI=1S/C26H31NO4.ClH/c1-2-29-23-11-12-24-25(18-23)31-19-21(26(24)28)17-20-7-9-22(10-8-20)30-16-6-15-27-13-4-3-5-14-27;/h7-12,17-18H,2-6,13-16,19H2,1H3;1H/b21-17+;.
What are the key properties of (3E)-7-ethoxy-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methylidene]chromen-4-one;hydrochloride?
(3E)-7-ethoxy-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methylidene]chromen-4-one;hydrochloride has a molecular weight of 458.00 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-ethoxy-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methylidene]chromen-4-one;hydrochloride is sourced from PubChem (CID 118734143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).