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

C23H26Cl3NO5 — CID 177419114

IUPAC2,2,2-trichloro-N-[(2S,5R)-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide
SMILESCOc1ccc(COC[C@H](O)C=C[C@@H](COCc2ccccc2)NC(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C23H26Cl3NO5/c1-30-21-11-7-18(8-12-21)14-32-16-20(28)10-9-19(27-22(29)23(24,25)26)15-31-13-17-5-3-2-4-6-17/h2-12,19-20,28H,13-16H2,1H3,(H,27,29)/t19-,20+/m0/s1
InChIKeyFPJJCUWPLCSUMV-VQTJNVASSA-N
MW502.82 g/mol
LogP4.20
Rot. Bonds12

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

2,2,2-trichloro-N-[(2S,5R)-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide (PubChem CID 177419114) has the molecular formula C23H26Cl3NO5 and a molecular weight of 502.82 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(2S,5R)-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(2S,5R)-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide
PubChem CID177419114
Molecular FormulaC23H26Cl3NO5
Molecular Weight502.82 g/mol
Exact Mass501.09
IUPAC Name2,2,2-trichloro-N-[(2S,5R)-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide
SMILESCOc1ccc(COC[C@H](O)C=C[C@@H](COCc2ccccc2)NC(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C23H26Cl3NO5/c1-30-21-11-7-18(8-12-21)14-32-16-20(28)10-9-19(27-22(29)23(24,25)26)15-31-13-17-5-3-2-4-6-17/h2-12,19-20,28H,13-16H2,1H3,(H,27,29)/t19-,20+/m0/s1
InChIKeyFPJJCUWPLCSUMV-VQTJNVASSA-N
XLogP4.20
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.82
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloro-N-[(E,2S,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide
CID 101468782
(E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol
CID 56651391
(E,2R,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-ol
CID 10084181
2-amino-2-methyl-N-(1-oxo-3-phenylmethoxypropan-2-yl)propanamide
CID 56998841
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one
CID 10860440
1-[(4-methoxyphenyl)methylamino]-3-phenylmethoxypropan-2-ol
CID 170992001
2-phenyl-N-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]acetamide
CID 1105213
(3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol
CID 11464055
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
(2R)-3-[(4-methoxyphenyl)methoxy]-2-phenylpropan-1-ol
CID 101173435
2,2,2-trichloro-N-[(2S,3R,4R)-1-hydroxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-triphenylsilyloxypentan-2-yl]acetamide
CID 10327972

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(2S,5R)-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(2S,5R)-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide (CID 177419114) is 2,2,2-trichloro-N-[(2S,5R)-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(2S,5R)-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(2S,5R)-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide is COc1ccc(COC[C@H](O)C=C[C@@H](COCc2ccccc2)NC(=O)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2,2,2-trichloro-N-[(2S,5R)-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide?
The InChIKey is FPJJCUWPLCSUMV-VQTJNVASSA-N. The full InChI is InChI=1S/C23H26Cl3NO5/c1-30-21-11-7-18(8-12-21)14-32-16-20(28)10-9-19(27-22(29)23(24,25)26)15-31-13-17-5-3-2-4-6-17/h2-12,19-20,28H,13-16H2,1H3,(H,27,29)/t19-,20+/m0/s1.
What are the key properties of 2,2,2-trichloro-N-[(2S,5R)-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide?
2,2,2-trichloro-N-[(2S,5R)-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide has a molecular weight of 502.82 g/mol, XLogP of 4.20, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(2S,5R)-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide is sourced from PubChem (CID 177419114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).