N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide

C20H19ClFNO4 — CID 67557547

IUPACN-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide
SMILESCC(=O)c1ccc2c(c1)C(NC(=O)c1cccc(Cl)c1F)C(O)C(C)(C)O2
InChIInChI=1S/C20H19ClFNO4/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)
InChIKeyBXWVPHFMFSBENQ-UHFFFAOYSA-N
MW391.83 g/mol
LogP3.68
Rot. Bonds3

About N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide

N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide (PubChem CID 67557547) has the molecular formula C20H19ClFNO4 and a molecular weight of 391.83 g/mol. Its IUPAC name is N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide.

Molecular Properties

Compound NameN-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide
PubChem CID67557547
Molecular FormulaC20H19ClFNO4
Molecular Weight391.83 g/mol
Exact Mass391.10
IUPAC NameN-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide
SMILESCC(=O)c1ccc2c(c1)C(NC(=O)c1cccc(Cl)c1F)C(O)C(C)(C)O2
InChIInChI=1S/C20H19ClFNO4/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)
InChIKeyBXWVPHFMFSBENQ-UHFFFAOYSA-N
XLogP3.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide?
The IUPAC name of N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide (CID 67557547) is N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide.
What is the SMILES notation for N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide?
The canonical SMILES for N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide is CC(=O)c1ccc2c(c1)C(NC(=O)c1cccc(Cl)c1F)C(O)C(C)(C)O2.
What is the InChIKey of N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide?
The InChIKey is BXWVPHFMFSBENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO4/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).
What are the key properties of N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide?
N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide has a molecular weight of 391.83 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide is sourced from PubChem (CID 67557547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).