5-chloro-4,4-dimethoxy-3-morpholin-4-yl-5-prop-2-enylcyclopent-2-en-1-one

C14H20ClNO4 — CID 10870364

IUPAC5-chloro-4,4-dimethoxy-3-morpholin-4-yl-5-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1(Cl)C(=O)C=C(N2CCOCC2)C1(OC)OC
InChIInChI=1S/C14H20ClNO4/c1-4-5-13(15)12(17)10-11(14(13,18-2)19-3)16-6-8-20-9-7-16/h4,10H,1,5-9H2,2-3H3
InChIKeyYMSZWCQYKDXTSK-UHFFFAOYSA-N
MW301.77 g/mol
LogP1.33
Rot. Bonds5

About 5-chloro-4,4-dimethoxy-3-morpholin-4-yl-5-prop-2-enylcyclopent-2-en-1-one

5-chloro-4,4-dimethoxy-3-morpholin-4-yl-5-prop-2-enylcyclopent-2-en-1-one (PubChem CID 10870364) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is 5-chloro-4,4-dimethoxy-3-morpholin-4-yl-5-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name5-chloro-4,4-dimethoxy-3-morpholin-4-yl-5-prop-2-enylcyclopent-2-en-1-one
PubChem CID10870364
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Name5-chloro-4,4-dimethoxy-3-morpholin-4-yl-5-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1(Cl)C(=O)C=C(N2CCOCC2)C1(OC)OC
InChIInChI=1S/C14H20ClNO4/c1-4-5-13(15)12(17)10-11(14(13,18-2)19-3)16-6-8-20-9-7-16/h4,10H,1,5-9H2,2-3H3
InChIKeyYMSZWCQYKDXTSK-UHFFFAOYSA-N
XLogP1.33
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4,4-dimethoxy-3-morpholin-4-yl-5-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of 5-chloro-4,4-dimethoxy-3-morpholin-4-yl-5-prop-2-enylcyclopent-2-en-1-one (CID 10870364) is 5-chloro-4,4-dimethoxy-3-morpholin-4-yl-5-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for 5-chloro-4,4-dimethoxy-3-morpholin-4-yl-5-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for 5-chloro-4,4-dimethoxy-3-morpholin-4-yl-5-prop-2-enylcyclopent-2-en-1-one is C=CCC1(Cl)C(=O)C=C(N2CCOCC2)C1(OC)OC.
What is the InChIKey of 5-chloro-4,4-dimethoxy-3-morpholin-4-yl-5-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is YMSZWCQYKDXTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4/c1-4-5-13(15)12(17)10-11(14(13,18-2)19-3)16-6-8-20-9-7-16/h4,10H,1,5-9H2,2-3H3.
What are the key properties of 5-chloro-4,4-dimethoxy-3-morpholin-4-yl-5-prop-2-enylcyclopent-2-en-1-one?
5-chloro-4,4-dimethoxy-3-morpholin-4-yl-5-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 301.77 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,4-dimethoxy-3-morpholin-4-yl-5-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 10870364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).