5-[(3-chloro-4-cyclopentyloxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C18H20ClNO5 — CID 168539123

IUPAC5-[(3-chloro-4-cyclopentyloxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(OC3CCCC3)c(Cl)c2)C(=O)O1
InChIInChI=1S/C18H20ClNO5/c1-18(2)24-16(21)13(17(22)25-18)10-20-11-7-8-15(14(19)9-11)23-12-5-3-4-6-12/h7-10,12,20H,3-6H2,1-2H3
InChIKeyRYMGGDIVLLRNQU-UHFFFAOYSA-N
MW365.81 g/mol
LogP3.79
Rot. Bonds4

About 5-[(3-chloro-4-cyclopentyloxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(3-chloro-4-cyclopentyloxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168539123) has the molecular formula C18H20ClNO5 and a molecular weight of 365.81 g/mol. Its IUPAC name is 5-[(3-chloro-4-cyclopentyloxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-chloro-4-cyclopentyloxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168539123
Molecular FormulaC18H20ClNO5
Molecular Weight365.81 g/mol
Exact Mass365.10
IUPAC Name5-[(3-chloro-4-cyclopentyloxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(OC3CCCC3)c(Cl)c2)C(=O)O1
InChIInChI=1S/C18H20ClNO5/c1-18(2)24-16(21)13(17(22)25-18)10-20-11-7-8-15(14(19)9-11)23-12-5-3-4-6-12/h7-10,12,20H,3-6H2,1-2H3
InChIKeyRYMGGDIVLLRNQU-UHFFFAOYSA-N
XLogP3.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539552
5-[[3-fluoro-4-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537955
2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168536672
5-[[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538677
N-(3-chloro-4-cyclopentyloxyphenyl)-2-oxo-2-[(6R)-2,2,6-trimethylmorpholin-4-yl]acetamide
CID 95161860
5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538500
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]acetamide
CID 168537431
3-(3-chloro-4-cyclopentyloxyphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431508
(2R)-2-amino-N-(3-chloro-4-cyclopentyloxyphenyl)propanamide;hydrochloride
CID 119302889
2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 168537768
methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate
CID 168538101
2,2-dimethyl-5-[(3-pyrrolidin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539051

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-cyclopentyloxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-chloro-4-cyclopentyloxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168539123) is 5-[(3-chloro-4-cyclopentyloxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-chloro-4-cyclopentyloxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-chloro-4-cyclopentyloxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(OC3CCCC3)c(Cl)c2)C(=O)O1.
What is the InChIKey of 5-[(3-chloro-4-cyclopentyloxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is RYMGGDIVLLRNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO5/c1-18(2)24-16(21)13(17(22)25-18)10-20-11-7-8-15(14(19)9-11)23-12-5-3-4-6-12/h7-10,12,20H,3-6H2,1-2H3.
What are the key properties of 5-[(3-chloro-4-cyclopentyloxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3-chloro-4-cyclopentyloxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 365.81 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-cyclopentyloxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).