(3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one

C25H39NO3 — CID 110532361

IUPAC(3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCCCCCCCOc1ccc(/C=C2\CN(CCC)CCC2=O)cc1OC
InChIInChI=1S/C25H39NO3/c1-4-6-7-8-9-10-11-17-29-24-13-12-21(19-25(24)28-3)18-22-20-26(15-5-2)16-14-23(22)27/h12-13,18-19H,4-11,14-17,20H2,1-3H3/b22-18+
InChIKeyJEDIDNAAMSRTOV-RELWKKBWSA-N
MW401.59 g/mol
LogP5.89
Rot. Bonds13

About (3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one

(3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one (PubChem CID 110532361) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is (3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one.

Molecular Properties

Compound Name(3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one
PubChem CID110532361
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name(3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCCCCCCCOc1ccc(/C=C2\CN(CCC)CCC2=O)cc1OC
InChIInChI=1S/C25H39NO3/c1-4-6-7-8-9-10-11-17-29-24-13-12-21(19-25(24)28-3)18-22-20-26(15-5-2)16-14-23(22)27/h12-13,18-19H,4-11,14-17,20H2,1-3H3/b22-18+
InChIKeyJEDIDNAAMSRTOV-RELWKKBWSA-N
XLogP5.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110537750
(3E)-3-[(3-ethoxy-4-nonoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 110532362
(3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110536626
(3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110537029
(3E)-1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]piperidin-4-one
CID 110534738
(3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one
CID 110539265
(2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one
CID 127034968
(2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 19616429
(3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one
CID 110540554
(3Z,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 92899824
(2Z)-2-[(4-hexoxy-3-methoxyphenyl)methylidene]-5,6-dimethyl-1-benzofuran-3-one
CID 18823848
(3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110537438

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one?
The IUPAC name of (3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one (CID 110532361) is (3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one.
What is the SMILES notation for (3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one?
The canonical SMILES for (3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one is CCCCCCCCCOc1ccc(/C=C2\CN(CCC)CCC2=O)cc1OC.
What is the InChIKey of (3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one?
The InChIKey is JEDIDNAAMSRTOV-RELWKKBWSA-N. The full InChI is InChI=1S/C25H39NO3/c1-4-6-7-8-9-10-11-17-29-24-13-12-21(19-25(24)28-3)18-22-20-26(15-5-2)16-14-23(22)27/h12-13,18-19H,4-11,14-17,20H2,1-3H3/b22-18+.
What are the key properties of (3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one?
(3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one has a molecular weight of 401.59 g/mol, XLogP of 5.89, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one is sourced from PubChem (CID 110532361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).