2,2,2-trichloro-N-[(E,2S,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide

C25H30Cl3NO6 — CID 101468782

IUPAC2,2,2-trichloro-N-[(E,2S,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide
SMILESCOCO[C@H](/C=C/[C@@H](COCc1ccccc1)NC(=O)C(Cl)(Cl)Cl)COCc1ccc(OC)cc1
InChIInChI=1S/C25H30Cl3NO6/c1-31-18-35-23(17-34-15-20-8-11-22(32-2)12-9-20)13-10-21(29-24(30)25(26,27)28)16-33-14-19-6-4-3-5-7-19/h3-13,21,23H,14-18H2,1-2H3,(H,29,30)/b13-10+/t21-,23+/m0/s1
InChIKeyMCAGZFUKHLXCLT-BBUBECRKSA-N
MW546.88 g/mol
LogP4.83
Rot. Bonds15

About 2,2,2-trichloro-N-[(E,2S,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide

2,2,2-trichloro-N-[(E,2S,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide (PubChem CID 101468782) has the molecular formula C25H30Cl3NO6 and a molecular weight of 546.88 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(E,2S,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(E,2S,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide
PubChem CID101468782
Molecular FormulaC25H30Cl3NO6
Molecular Weight546.88 g/mol
Exact Mass545.11
IUPAC Name2,2,2-trichloro-N-[(E,2S,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide
SMILESCOCO[C@H](/C=C/[C@@H](COCc1ccccc1)NC(=O)C(Cl)(Cl)Cl)COCc1ccc(OC)cc1
InChIInChI=1S/C25H30Cl3NO6/c1-31-18-35-23(17-34-15-20-8-11-22(32-2)12-9-20)13-10-21(29-24(30)25(26,27)28)16-33-14-19-6-4-3-5-7-19/h3-13,21,23H,14-18H2,1-2H3,(H,29,30)/b13-10+/t21-,23+/m0/s1
InChIKeyMCAGZFUKHLXCLT-BBUBECRKSA-N
XLogP4.83
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.88
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2,2,2-trichloro-N-[(2S,5R)-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide
CID 177419114
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-phenylhex-1-en-3-yl]acetamide
CID 11668041
2-amino-2-methyl-N-(1-oxo-3-phenylmethoxypropan-2-yl)propanamide
CID 56998841
(Z,2S,3S,4R,6S,10S,11R,12S)-3-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethyl-13-phenylmethoxy-11-tri(propan-2-yl)silyloxytridec-8-en-5-one
CID 10897976
(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one
CID 10860440
2,2,2-trichloro-N-[(2S,3R,4R)-1-hydroxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-triphenylsilyloxypentan-2-yl]acetamide
CID 10327972
2-phenyl-N-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]acetamide
CID 1105213
ethyl (2S,3R,4S)-2,3-bis(methoxymethoxy)-4-methyl-5-phenylmethoxypentanoate
CID 10595340
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
(2R)-3-[(4-methoxyphenyl)methoxy]-2-phenylpropan-1-ol
CID 101173435

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(E,2S,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(E,2S,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide (CID 101468782) is 2,2,2-trichloro-N-[(E,2S,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(E,2S,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(E,2S,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide is COCO[C@H](/C=C/[C@@H](COCc1ccccc1)NC(=O)C(Cl)(Cl)Cl)COCc1ccc(OC)cc1.
What is the InChIKey of 2,2,2-trichloro-N-[(E,2S,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide?
The InChIKey is MCAGZFUKHLXCLT-BBUBECRKSA-N. The full InChI is InChI=1S/C25H30Cl3NO6/c1-31-18-35-23(17-34-15-20-8-11-22(32-2)12-9-20)13-10-21(29-24(30)25(26,27)28)16-33-14-19-6-4-3-5-7-19/h3-13,21,23H,14-18H2,1-2H3,(H,29,30)/b13-10+/t21-,23+/m0/s1.
What are the key properties of 2,2,2-trichloro-N-[(E,2S,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide?
2,2,2-trichloro-N-[(E,2S,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide has a molecular weight of 546.88 g/mol, XLogP of 4.83, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(E,2S,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide is sourced from PubChem (CID 101468782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).