2,2,2-trichloro-N-[4-(dimethoxymethyl)-3-ethenyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide

C21H26Cl3NO5 — CID 78114697

IUPAC2,2,2-trichloro-N-[4-(dimethoxymethyl)-3-ethenyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide
SMILESC=CC1(NC(=O)C(Cl)(Cl)Cl)C(C(OC)OC)CC2(C)OC2C1OCc1ccccc1
InChIInChI=1S/C21H26Cl3NO5/c1-5-20(25-18(26)21(22,23)24)14(17(27-3)28-4)11-19(2)15(30-19)16(20)29-12-13-9-7-6-8-10-13/h5-10,14-17H,1,11-12H2,2-4H3,(H,25,26)
InChIKeyQJEYEADJZFDILU-UHFFFAOYSA-N
MW478.80 g/mol
LogP3.78
Rot. Bonds8

About 2,2,2-trichloro-N-[4-(dimethoxymethyl)-3-ethenyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide

2,2,2-trichloro-N-[4-(dimethoxymethyl)-3-ethenyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide (PubChem CID 78114697) has the molecular formula C21H26Cl3NO5 and a molecular weight of 478.80 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[4-(dimethoxymethyl)-3-ethenyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[4-(dimethoxymethyl)-3-ethenyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide
PubChem CID78114697
Molecular FormulaC21H26Cl3NO5
Molecular Weight478.80 g/mol
Exact Mass477.09
IUPAC Name2,2,2-trichloro-N-[4-(dimethoxymethyl)-3-ethenyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide
SMILESC=CC1(NC(=O)C(Cl)(Cl)Cl)C(C(OC)OC)CC2(C)OC2C1OCc1ccccc1
InChIInChI=1S/C21H26Cl3NO5/c1-5-20(25-18(26)21(22,23)24)14(17(27-3)28-4)11-19(2)15(30-19)16(20)29-12-13-9-7-6-8-10-13/h5-10,14-17H,1,11-12H2,2-4H3,(H,25,26)
InChIKeyQJEYEADJZFDILU-UHFFFAOYSA-N
XLogP3.78
TPSA69.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.80
LogP ≤ 53.78
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide
CID 11038485
N-[(3aR,5S,6S,6aR)-6-ethenyl-5-[(2S)-1-hydroxy-4-phenylmethoxybutan-2-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide
CID 132583492
2,2,2-trichloro-N-[(3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetamide
CID 67636668
1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide
CID 70469630
(2R,4S,6S)-2-ethenyl-6-methoxy-2-methyl-4-phenylmethoxyoxane
CID 14056916
methyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
CID 102063357
methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate
CID 167710925
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2-(phenylmethoxycarbonylamino)acetate
CID 100917352
cis-(1S,2R)-2-hydroxy-4,4-dimethyl-N-phenylmethoxycyclopentane-1-carboxamide
CID 101199184
1-benzyl-2,2,4,6,6-pentamethylpiperidine;methyl carbamate
CID 67933670
1-(1-methoxyethenyl)-3-phenylmethoxycyclobutane-1-carboxylic acid
CID 163720538
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-(2,2,2-trichloroacetyl)carbamate
CID 102466388

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[4-(dimethoxymethyl)-3-ethenyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[4-(dimethoxymethyl)-3-ethenyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide (CID 78114697) is 2,2,2-trichloro-N-[4-(dimethoxymethyl)-3-ethenyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[4-(dimethoxymethyl)-3-ethenyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[4-(dimethoxymethyl)-3-ethenyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide is C=CC1(NC(=O)C(Cl)(Cl)Cl)C(C(OC)OC)CC2(C)OC2C1OCc1ccccc1.
What is the InChIKey of 2,2,2-trichloro-N-[4-(dimethoxymethyl)-3-ethenyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide?
The InChIKey is QJEYEADJZFDILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl3NO5/c1-5-20(25-18(26)21(22,23)24)14(17(27-3)28-4)11-19(2)15(30-19)16(20)29-12-13-9-7-6-8-10-13/h5-10,14-17H,1,11-12H2,2-4H3,(H,25,26).
What are the key properties of 2,2,2-trichloro-N-[4-(dimethoxymethyl)-3-ethenyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide?
2,2,2-trichloro-N-[4-(dimethoxymethyl)-3-ethenyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide has a molecular weight of 478.80 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[4-(dimethoxymethyl)-3-ethenyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide is sourced from PubChem (CID 78114697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).