3-[(6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-1-(4-fluorophenyl)propan-1-one

C22H26FNO3 — CID 70104684

IUPAC3-[(6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-1-(4-fluorophenyl)propan-1-one
SMILESCCc1ccc2c(c1)C(NCCC(=O)c1ccc(F)cc1)C(O)C(C)(C)O2
InChIInChI=1S/C22H26FNO3/c1-4-14-5-10-19-17(13-14)20(21(26)22(2,3)27-19)24-12-11-18(25)15-6-8-16(23)9-7-15/h5-10,13,20-21,24,26H,4,11-12H2,1-3H3
InChIKeyDBDAAGUPCXKKIW-UHFFFAOYSA-N
MW371.45 g/mol
LogP3.82
Rot. Bonds6

About 3-[(6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-1-(4-fluorophenyl)propan-1-one

3-[(6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-1-(4-fluorophenyl)propan-1-one (PubChem CID 70104684) has the molecular formula C22H26FNO3 and a molecular weight of 371.45 g/mol. Its IUPAC name is 3-[(6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-[(6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-1-(4-fluorophenyl)propan-1-one
PubChem CID70104684
Molecular FormulaC22H26FNO3
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Name3-[(6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-1-(4-fluorophenyl)propan-1-one
SMILESCCc1ccc2c(c1)C(NCCC(=O)c1ccc(F)cc1)C(O)C(C)(C)O2
InChIInChI=1S/C22H26FNO3/c1-4-14-5-10-19-17(13-14)20(21(26)22(2,3)27-19)24-12-11-18(25)15-6-8-16(23)9-7-15/h5-10,13,20-21,24,26H,4,11-12H2,1-3H3
InChIKeyDBDAAGUPCXKKIW-UHFFFAOYSA-N
XLogP3.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-1-(4-fluorophenyl)propan-1-one?
The IUPAC name of 3-[(6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-1-(4-fluorophenyl)propan-1-one (CID 70104684) is 3-[(6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 3-[(6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 3-[(6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-1-(4-fluorophenyl)propan-1-one is CCc1ccc2c(c1)C(NCCC(=O)c1ccc(F)cc1)C(O)C(C)(C)O2.
What is the InChIKey of 3-[(6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-1-(4-fluorophenyl)propan-1-one?
The InChIKey is DBDAAGUPCXKKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO3/c1-4-14-5-10-19-17(13-14)20(21(26)22(2,3)27-19)24-12-11-18(25)15-6-8-16(23)9-7-15/h5-10,13,20-21,24,26H,4,11-12H2,1-3H3.
What are the key properties of 3-[(6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-1-(4-fluorophenyl)propan-1-one?
3-[(6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-1-(4-fluorophenyl)propan-1-one has a molecular weight of 371.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 70104684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).