(4-benzamido-5,6-dimethoxycyclohex-2-en-1-yl) acetate

C17H21NO5 — CID 570044

IUPAC(4-benzamido-5,6-dimethoxycyclohex-2-en-1-yl) acetate
SMILESCOC1C(NC(=O)c2ccccc2)C=CC(OC(C)=O)C1OC
InChIInChI=1S/C17H21NO5/c1-11(19)23-14-10-9-13(15(21-2)16(14)22-3)18-17(20)12-7-5-4-6-8-12/h4-10,13-16H,1-3H3,(H,18,20)
InChIKeyGZOSJHTZCSGOOT-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.32
Rot. Bonds5

About (4-benzamido-5,6-dimethoxycyclohex-2-en-1-yl) acetate

(4-benzamido-5,6-dimethoxycyclohex-2-en-1-yl) acetate (PubChem CID 570044) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (4-benzamido-5,6-dimethoxycyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(4-benzamido-5,6-dimethoxycyclohex-2-en-1-yl) acetate
PubChem CID570044
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(4-benzamido-5,6-dimethoxycyclohex-2-en-1-yl) acetate
SMILESCOC1C(NC(=O)c2ccccc2)C=CC(OC(C)=O)C1OC
InChIInChI=1S/C17H21NO5/c1-11(19)23-14-10-9-13(15(21-2)16(14)22-3)18-17(20)12-7-5-4-6-8-12/h4-10,13-16H,1-3H3,(H,18,20)
InChIKeyGZOSJHTZCSGOOT-UHFFFAOYSA-N
XLogP1.32
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973
N-(3-aminocyclobutyl)benzamide
CID 43594893
N-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide
CID 10858189
[(3R)-3,4-diacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134558439
N-(3-methoxy-2,2-dimethylcyclobutyl)benzamide
CID 113252924
N-(2-benzamidocyclobutyl)benzamide
CID 58037122
N-[(Z)-2-methoxyethenyl]benzamide
CID 92959913
N-[(3S)-5,5-dimethyloxolan-3-yl]benzamide
CID 11138618
N-(2-hydroxycyclopropyl)benzamide
CID 175468011
[(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate
CID 11149221
N-[(1R,4R,5S)-4,5-diethoxycyclopent-2-en-1-yl]-2-phenylacetamide
CID 122223622

Frequently Asked Questions

What is the IUPAC name of (4-benzamido-5,6-dimethoxycyclohex-2-en-1-yl) acetate?
The IUPAC name of (4-benzamido-5,6-dimethoxycyclohex-2-en-1-yl) acetate (CID 570044) is (4-benzamido-5,6-dimethoxycyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (4-benzamido-5,6-dimethoxycyclohex-2-en-1-yl) acetate?
The canonical SMILES for (4-benzamido-5,6-dimethoxycyclohex-2-en-1-yl) acetate is COC1C(NC(=O)c2ccccc2)C=CC(OC(C)=O)C1OC.
What is the InChIKey of (4-benzamido-5,6-dimethoxycyclohex-2-en-1-yl) acetate?
The InChIKey is GZOSJHTZCSGOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-11(19)23-14-10-9-13(15(21-2)16(14)22-3)18-17(20)12-7-5-4-6-8-12/h4-10,13-16H,1-3H3,(H,18,20).
What are the key properties of (4-benzamido-5,6-dimethoxycyclohex-2-en-1-yl) acetate?
(4-benzamido-5,6-dimethoxycyclohex-2-en-1-yl) acetate has a molecular weight of 319.36 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamido-5,6-dimethoxycyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 570044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).