N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-fluoro-N-methylbenzamide

C21H22FNO4 — CID 174282672

IUPACN-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-fluoro-N-methylbenzamide
SMILESCC(=O)c1ccc2c(c1)C(N(C)C(=O)c1ccc(F)cc1)C(O)C(C)(C)O2
InChIInChI=1S/C21H22FNO4/c1-12(24)14-7-10-17-16(11-14)18(19(25)21(2,3)27-17)23(4)20(26)13-5-8-15(22)9-6-13/h5-11,18-19,25H,1-4H3
InChIKeyYFEFOAPQRTVNTC-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.37
Rot. Bonds3

About N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-fluoro-N-methylbenzamide

N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-fluoro-N-methylbenzamide (PubChem CID 174282672) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-fluoro-N-methylbenzamide
PubChem CID174282672
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC NameN-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-fluoro-N-methylbenzamide
SMILESCC(=O)c1ccc2c(c1)C(N(C)C(=O)c1ccc(F)cc1)C(O)C(C)(C)O2
InChIInChI=1S/C21H22FNO4/c1-12(24)14-7-10-17-16(11-14)18(19(25)21(2,3)27-17)23(4)20(26)13-5-8-15(22)9-6-13/h5-11,18-19,25H,1-4H3
InChIKeyYFEFOAPQRTVNTC-UHFFFAOYSA-N
XLogP3.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
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)-4-fluoro-N-methylbenzamide?
The IUPAC name of N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-fluoro-N-methylbenzamide (CID 174282672) is N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-fluoro-N-methylbenzamide.
What is the SMILES notation for N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-fluoro-N-methylbenzamide?
The canonical SMILES for N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-fluoro-N-methylbenzamide is CC(=O)c1ccc2c(c1)C(N(C)C(=O)c1ccc(F)cc1)C(O)C(C)(C)O2.
What is the InChIKey of N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-fluoro-N-methylbenzamide?
The InChIKey is YFEFOAPQRTVNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4/c1-12(24)14-7-10-17-16(11-14)18(19(25)21(2,3)27-17)23(4)20(26)13-5-8-15(22)9-6-13/h5-11,18-19,25H,1-4H3.
What are the key properties of N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-fluoro-N-methylbenzamide?
N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-fluoro-N-methylbenzamide has a molecular weight of 371.41 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 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)-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 174282672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).