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

C20H20ClNO4 — CID 10547384

IUPACN-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide
SMILESCC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(Cl)c1)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C20H20ClNO4/c1-11(23)12-7-8-16-15(10-12)17(18(24)20(2,3)26-16)22-19(25)13-5-4-6-14(21)9-13/h4-10,17-18,24H,1-3H3,(H,22,25)/t17-,18+/m0/s1
InChIKeyMKZLNLDWNBISMJ-ZWKOTPCHSA-N
MW373.84 g/mol
LogP3.55
Rot. Bonds3

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

N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide (PubChem CID 10547384) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide
PubChem CID10547384
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC NameN-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide
SMILESCC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(Cl)c1)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C20H20ClNO4/c1-11(23)12-7-8-16-15(10-12)17(18(24)20(2,3)26-16)22-19(25)13-5-4-6-14(21)9-13/h4-10,17-18,24H,1-3H3,(H,22,25)/t17-,18+/m0/s1
InChIKeyMKZLNLDWNBISMJ-ZWKOTPCHSA-N
XLogP3.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide 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-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
CID 10359892
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]benzamide
CID 10806997
N-[(3R,4S)-3,4-Dihydro-2,2-dimethyl-3-hydroxy-6-(pentafluoroethyl)-2H-1-benzopyran-4-yl] 4-fluorobenzamide
CID 10812671
N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide
CID 15512338
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 15632435
N-(2,3-dihydroxy-propyl)-4-methoxy-3-[(E)-2-(4-chlorophenyl)-vinyl]benzamide
CID 23141463
N-[(3S,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-chloro-4-fluorobenzamide
CID 44329848

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide?
The IUPAC name of N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide (CID 10547384) is N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide.
What is the SMILES notation for N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide?
The canonical SMILES for N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide is CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(Cl)c1)[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]-3-chlorobenzamide?
The InChIKey is MKZLNLDWNBISMJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-11(23)12-7-8-16-15(10-12)17(18(24)20(2,3)26-16)22-19(25)13-5-4-6-14(21)9-13/h4-10,17-18,24H,1-3H3,(H,22,25)/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]-3-chlorobenzamide?
N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide has a molecular weight of 373.84 g/mol, XLogP of 3.55, 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]-3-chlorobenzamide is sourced from PubChem (CID 10547384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).