(1Z)-1-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-2-one

C23H25NO3 — CID 10270079

IUPAC(1Z)-1-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-2-one
SMILESO=C1CCc2ccccc2/C1=C(/O)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C23H25NO3/c25-21-12-9-17-5-1-2-6-20(17)22(21)23(26)18-7-10-19(11-8-18)27-16-15-24-13-3-4-14-24/h1-2,5-8,10-11,26H,3-4,9,12-16H2/b23-22-
InChIKeyKOYPWTPAJGAOGZ-FCQUAONHSA-N
MW363.46 g/mol
LogP4.10
Rot. Bonds5

About (1Z)-1-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-2-one

(1Z)-1-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-2-one (PubChem CID 10270079) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (1Z)-1-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-2-one.

Molecular Properties

Compound Name(1Z)-1-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-2-one
PubChem CID10270079
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(1Z)-1-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-2-one
SMILESO=C1CCc2ccccc2/C1=C(/O)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C23H25NO3/c25-21-12-9-17-5-1-2-6-20(17)22(21)23(26)18-7-10-19(11-8-18)27-16-15-24-13-3-4-14-24/h1-2,5-8,10-11,26H,3-4,9,12-16H2/b23-22-
InChIKeyKOYPWTPAJGAOGZ-FCQUAONHSA-N
XLogP4.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
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4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
4-(2-pyrrolidin-1-ylethoxy)benzohydrazide
CID 63570602
2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione
CID 168516681
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
2-phenyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]inden-1-one
CID 10341464
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
4-[2-(4-oxopiperidin-1-yl)ethoxy]benzoic acid
CID 22685674
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
1-[2-[[(2E)-2-(bromomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]ethyl]piperidine
CID 59770088
[4-(2-piperidin-1-ylethoxy)phenyl]-[3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]naphthalen-2-yl]methanone
CID 10840369

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-2-one?
The IUPAC name of (1Z)-1-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-2-one (CID 10270079) is (1Z)-1-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-2-one.
What is the SMILES notation for (1Z)-1-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-2-one?
The canonical SMILES for (1Z)-1-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-2-one is O=C1CCc2ccccc2/C1=C(/O)c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of (1Z)-1-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-2-one?
The InChIKey is KOYPWTPAJGAOGZ-FCQUAONHSA-N. The full InChI is InChI=1S/C23H25NO3/c25-21-12-9-17-5-1-2-6-20(17)22(21)23(26)18-7-10-19(11-8-18)27-16-15-24-13-3-4-14-24/h1-2,5-8,10-11,26H,3-4,9,12-16H2/b23-22-.
What are the key properties of (1Z)-1-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-2-one?
(1Z)-1-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-2-one has a molecular weight of 363.46 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-2-one is sourced from PubChem (CID 10270079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).