N-[(2R,4R,6S)-2-(3-chloro-2-hydroxyphenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide

C22H25Cl2NO4 — CID 110155217

IUPACN-[(2R,4R,6S)-2-(3-chloro-2-hydroxyphenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(Cl)c2O)C1
InChIInChI=1S/C22H25Cl2NO4/c1-22(25-20(26)10-11-28-2)12-18(14-6-8-15(23)9-7-14)29-19(13-22)16-4-3-5-17(24)21(16)27/h3-9,18-19,27H,10-13H2,1-2H3,(H,25,26)/t18-,19+,22+/m0/s1
InChIKeyHOQMURGQBOXBLT-NNMXDRDESA-N
MW438.35 g/mol
LogP5.20
Rot. Bonds6

About N-[(2R,4R,6S)-2-(3-chloro-2-hydroxyphenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide

N-[(2R,4R,6S)-2-(3-chloro-2-hydroxyphenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide (PubChem CID 110155217) has the molecular formula C22H25Cl2NO4 and a molecular weight of 438.35 g/mol. Its IUPAC name is N-[(2R,4R,6S)-2-(3-chloro-2-hydroxyphenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(2R,4R,6S)-2-(3-chloro-2-hydroxyphenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
PubChem CID110155217
Molecular FormulaC22H25Cl2NO4
Molecular Weight438.35 g/mol
Exact Mass437.12
IUPAC NameN-[(2R,4R,6S)-2-(3-chloro-2-hydroxyphenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(Cl)c2O)C1
InChIInChI=1S/C22H25Cl2NO4/c1-22(25-20(26)10-11-28-2)12-18(14-6-8-15(23)9-7-14)29-19(13-22)16-4-3-5-17(24)21(16)27/h3-9,18-19,27H,10-13H2,1-2H3,(H,25,26)/t18-,19+,22+/m0/s1
InChIKeyHOQMURGQBOXBLT-NNMXDRDESA-N
XLogP5.20
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.35
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155129
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155056
N-[(2R,4S,6S)-2-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155055
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155166
N-[(2S,4S,6R)-2-(3-chlorophenyl)-6-(2,4-difluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155160
N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155228
N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide
CID 110155212
N-[(2R,4S,6S)-2-(3-chlorophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-phenylacetamide
CID 129453811
2-(4-chlorophenyl)-N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3-fluorophenyl)-4-methyloxan-4-yl]acetamide
CID 129459192
N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155085
N-[(2R,4R,4aS,7R,8aR)-2-(2-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
CID 110122958
N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(2,5-difluorophenyl)-4-methyloxan-4-yl]acetamide
CID 110155068

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,6S)-2-(3-chloro-2-hydroxyphenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
The IUPAC name of N-[(2R,4R,6S)-2-(3-chloro-2-hydroxyphenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide (CID 110155217) is N-[(2R,4R,6S)-2-(3-chloro-2-hydroxyphenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(2R,4R,6S)-2-(3-chloro-2-hydroxyphenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(2R,4R,6S)-2-(3-chloro-2-hydroxyphenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide is COCCC(=O)N[C@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(Cl)c2O)C1.
What is the InChIKey of N-[(2R,4R,6S)-2-(3-chloro-2-hydroxyphenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
The InChIKey is HOQMURGQBOXBLT-NNMXDRDESA-N. The full InChI is InChI=1S/C22H25Cl2NO4/c1-22(25-20(26)10-11-28-2)12-18(14-6-8-15(23)9-7-14)29-19(13-22)16-4-3-5-17(24)21(16)27/h3-9,18-19,27H,10-13H2,1-2H3,(H,25,26)/t18-,19+,22+/m0/s1.
What are the key properties of N-[(2R,4R,6S)-2-(3-chloro-2-hydroxyphenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
N-[(2R,4R,6S)-2-(3-chloro-2-hydroxyphenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide has a molecular weight of 438.35 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,6S)-2-(3-chloro-2-hydroxyphenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide is sourced from PubChem (CID 110155217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).