2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal

C18H22ClNO3 — CID 178181793

IUPAC2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal
SMILESC=C(C=O)N1CCOCC1c1cc(Cl)cc(C2CCOCC2)c1
InChIInChI=1S/C18H22ClNO3/c1-13(11-21)20-4-7-23-12-18(20)16-8-15(9-17(19)10-16)14-2-5-22-6-3-14/h8-11,14,18H,1-7,12H2
InChIKeyLGYXTTWEBBXEJX-UHFFFAOYSA-N
MW335.83 g/mol
LogP3.32
Rot. Bonds4

About 2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal

2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal (PubChem CID 178181793) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal.

Molecular Properties

Compound Name2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal
PubChem CID178181793
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal
SMILESC=C(C=O)N1CCOCC1c1cc(Cl)cc(C2CCOCC2)c1
InChIInChI=1S/C18H22ClNO3/c1-13(11-21)20-4-7-23-12-18(20)16-8-15(9-17(19)10-16)14-2-5-22-6-3-14/h8-11,14,18H,1-7,12H2
InChIKeyLGYXTTWEBBXEJX-UHFFFAOYSA-N
XLogP3.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 171499258
1-[(3R)-3-[3-chloro-5-(4-fluorophenyl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 177307092
1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499185
N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide
CID 178016320
1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499358
1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499419
1-[(3R)-3-[3-(5-amino-6-methoxypyrazin-2-yl)-5-chlorophenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499495
1-[3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-4-yl]-2,2-dimethylpropane-1-thione
CID 175633583
4-(oxan-4-yl)thiophene-2-carbaldehyde
CID 82399467
4-(3,5-dichlorophenyl)-1-iodopiperidine
CID 143698401
tert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate
CID 171499389
tert-butyl (3R)-3-[3-(6-amino-3,5-dihydro-2H-pyrazin-4-yl)-5-chlorophenyl]morpholine-4-carboxylate
CID 171499225

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal?
The IUPAC name of 2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal (CID 178181793) is 2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal.
What is the SMILES notation for 2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal?
The canonical SMILES for 2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal is C=C(C=O)N1CCOCC1c1cc(Cl)cc(C2CCOCC2)c1.
What is the InChIKey of 2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal?
The InChIKey is LGYXTTWEBBXEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3/c1-13(11-21)20-4-7-23-12-18(20)16-8-15(9-17(19)10-16)14-2-5-22-6-3-14/h8-11,14,18H,1-7,12H2.
What are the key properties of 2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal?
2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal has a molecular weight of 335.83 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal is sourced from PubChem (CID 178181793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).