N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide

C20H19Cl2NO4 — CID 15512338

IUPACN-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide
SMILESCC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(Cl)c1Cl)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C20H19Cl2NO4/c1-10(24)11-7-8-15-13(9-11)17(18(25)20(2,3)27-15)23-19(26)12-5-4-6-14(21)16(12)22/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18+/m0/s1
InChIKeyHSNXWBWNKQWFON-ZWKOTPCHSA-N
MW408.28 g/mol
LogP4.20
Rot. Bonds3

About N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide

N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide (PubChem CID 15512338) has the molecular formula C20H19Cl2NO4 and a molecular weight of 408.28 g/mol. Its IUPAC name is N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide.

Molecular Properties

Compound NameN-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide
PubChem CID15512338
Molecular FormulaC20H19Cl2NO4
Molecular Weight408.28 g/mol
Exact Mass407.07
IUPAC NameN-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide
SMILESCC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(Cl)c1Cl)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C20H19Cl2NO4/c1-10(24)11-7-8-15-13(9-11)17(18(25)20(2,3)27-15)23-19(26)12-5-4-6-14(21)16(12)22/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18+/m0/s1
InChIKeyHSNXWBWNKQWFON-ZWKOTPCHSA-N
XLogP4.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide with MolForge

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Related Compounds

Tonabersat
CID 6918324
Carabersat
CID 193943
N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chloro-4-fluorobenzamide
CID 9843458
N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-iodobenzamide
CID 10504349
N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-chlorobenzamide
CID 10547383
N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide
CID 10547384
N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 10806997
N-[(3S,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-chloro-4-fluorobenzamide
CID 44329848
N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3,5-trichlorobenzamide
CID 44330148
N-[(3S,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide
CID 44330217
N-[(3S,4S)-6-Acetyl-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl]-2-chlorobenzamide
CID 44330218
N-[(3S,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide
CID 44330232

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide?
The IUPAC name of N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide (CID 15512338) is N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide.
What is the SMILES notation for N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide?
The canonical SMILES for N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide is CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(Cl)c1Cl)[C@@H](O)C(C)(C)O2.
What is the InChIKey of N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide?
The InChIKey is HSNXWBWNKQWFON-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H19Cl2NO4/c1-10(24)11-7-8-15-13(9-11)17(18(25)20(2,3)27-15)23-19(26)12-5-4-6-14(21)16(12)22/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18+/m0/s1.
What are the key properties of N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide?
N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide has a molecular weight of 408.28 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide is sourced from PubChem (CID 15512338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).