2-[2-[(3-fluoro-2-methylphenoxy)methyl]-2-methyl-7-morpholin-4-yl-4-oxo-3H-chromen-5-yl]acetic acid

C24H26FNO6 — CID 142322623

IUPAC2-[2-[(3-fluoro-2-methylphenoxy)methyl]-2-methyl-7-morpholin-4-yl-4-oxo-3H-chromen-5-yl]acetic acid
SMILESCc1c(F)cccc1OCC1(C)CC(=O)c2c(CC(=O)O)cc(N3CCOCC3)cc2O1
InChIInChI=1S/C24H26FNO6/c1-15-18(25)4-3-5-20(15)31-14-24(2)13-19(27)23-16(11-22(28)29)10-17(12-21(23)32-24)26-6-8-30-9-7-26/h3-5,10,12H,6-9,11,13-14H2,1-2H3,(H,28,29)
InChIKeyNZDRUTFODHADLM-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.40
Rot. Bonds6

About 2-[2-[(3-fluoro-2-methylphenoxy)methyl]-2-methyl-7-morpholin-4-yl-4-oxo-3H-chromen-5-yl]acetic acid

2-[2-[(3-fluoro-2-methylphenoxy)methyl]-2-methyl-7-morpholin-4-yl-4-oxo-3H-chromen-5-yl]acetic acid (PubChem CID 142322623) has the molecular formula C24H26FNO6 and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-[2-[(3-fluoro-2-methylphenoxy)methyl]-2-methyl-7-morpholin-4-yl-4-oxo-3H-chromen-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-fluoro-2-methylphenoxy)methyl]-2-methyl-7-morpholin-4-yl-4-oxo-3H-chromen-5-yl]acetic acid
PubChem CID142322623
Molecular FormulaC24H26FNO6
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Name2-[2-[(3-fluoro-2-methylphenoxy)methyl]-2-methyl-7-morpholin-4-yl-4-oxo-3H-chromen-5-yl]acetic acid
SMILESCc1c(F)cccc1OCC1(C)CC(=O)c2c(CC(=O)O)cc(N3CCOCC3)cc2O1
InChIInChI=1S/C24H26FNO6/c1-15-18(25)4-3-5-20(15)31-14-24(2)13-19(27)23-16(11-22(28)29)10-17(12-21(23)32-24)26-6-8-30-9-7-26/h3-5,10,12H,6-9,11,13-14H2,1-2H3,(H,28,29)
InChIKeyNZDRUTFODHADLM-UHFFFAOYSA-N
XLogP3.40
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-fluoro-2-methylphenoxy)methyl]-2-methyl-7-morpholin-4-yl-4-oxo-3H-chromen-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3-fluoro-2-methylphenoxy)methyl]-2-methyl-7-morpholin-4-yl-4-oxo-3H-chromen-5-yl]acetic acid (CID 142322623) is 2-[2-[(3-fluoro-2-methylphenoxy)methyl]-2-methyl-7-morpholin-4-yl-4-oxo-3H-chromen-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-fluoro-2-methylphenoxy)methyl]-2-methyl-7-morpholin-4-yl-4-oxo-3H-chromen-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-fluoro-2-methylphenoxy)methyl]-2-methyl-7-morpholin-4-yl-4-oxo-3H-chromen-5-yl]acetic acid is Cc1c(F)cccc1OCC1(C)CC(=O)c2c(CC(=O)O)cc(N3CCOCC3)cc2O1.
What is the InChIKey of 2-[2-[(3-fluoro-2-methylphenoxy)methyl]-2-methyl-7-morpholin-4-yl-4-oxo-3H-chromen-5-yl]acetic acid?
The InChIKey is NZDRUTFODHADLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO6/c1-15-18(25)4-3-5-20(15)31-14-24(2)13-19(27)23-16(11-22(28)29)10-17(12-21(23)32-24)26-6-8-30-9-7-26/h3-5,10,12H,6-9,11,13-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[2-[(3-fluoro-2-methylphenoxy)methyl]-2-methyl-7-morpholin-4-yl-4-oxo-3H-chromen-5-yl]acetic acid?
2-[2-[(3-fluoro-2-methylphenoxy)methyl]-2-methyl-7-morpholin-4-yl-4-oxo-3H-chromen-5-yl]acetic acid has a molecular weight of 443.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-fluoro-2-methylphenoxy)methyl]-2-methyl-7-morpholin-4-yl-4-oxo-3H-chromen-5-yl]acetic acid is sourced from PubChem (CID 142322623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).