1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)isoindole-2-carboxylate

C18H16F6N2O5 — CID 138619134

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)isoindole-2-carboxylate
SMILESO=C(COc1ccc2cn(C(=O)OC(C(F)(F)F)C(F)(F)F)cc2c1)N1CCOCC1
InChIInChI=1S/C18H16F6N2O5/c19-17(20,21)15(18(22,23)24)31-16(28)26-8-11-1-2-13(7-12(11)9-26)30-10-14(27)25-3-5-29-6-4-25/h1-2,7-9,15H,3-6,10H2
InChIKeySPPVQCCJOPFZGU-UHFFFAOYSA-N
MW454.32 g/mol
LogP3.36
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)isoindole-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)isoindole-2-carboxylate (PubChem CID 138619134) has the molecular formula C18H16F6N2O5 and a molecular weight of 454.32 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)isoindole-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)isoindole-2-carboxylate
PubChem CID138619134
Molecular FormulaC18H16F6N2O5
Molecular Weight454.32 g/mol
Exact Mass454.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)isoindole-2-carboxylate
SMILESO=C(COc1ccc2cn(C(=O)OC(C(F)(F)F)C(F)(F)F)cc2c1)N1CCOCC1
InChIInChI=1S/C18H16F6N2O5/c19-17(20,21)15(18(22,23)24)31-16(28)26-8-11-1-2-13(7-12(11)9-26)30-10-14(27)25-3-5-29-6-4-25/h1-2,7-9,15H,3-6,10H2
InChIKeySPPVQCCJOPFZGU-UHFFFAOYSA-N
XLogP3.36
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)isoindole-2-carboxylate with MolForge

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Related Compounds

2-[7-(5-fluoro-3-pyridinyl)naphthalen-2-yl]oxy-1-morpholin-4-ylethanone
CID 172667855
2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-1-morpholin-4-ylethanone
CID 107720138
2-(4-hydroxyphenoxy)-1-morpholin-4-ylethanone
CID 43143408
3-acetyloxy-7-(2-morpholin-4-yl-2-oxoethoxy)naphthalene-2-carboxylic acid
CID 70031847
2-[7-(4-hydroxy-3-methoxyphenyl)naphthalen-2-yl]oxy-1-morpholin-4-ylethanone
CID 172661465
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
2-fluoro-4-(2-morpholin-4-yl-2-oxoethoxy)benzonitrile
CID 78952730
2-[4-(furan-2-yl)phenoxy]-1-morpholin-4-ylethanone
CID 168524915
2-[6-(4-methoxy-3-pyridinyl)naphthalen-2-yl]oxy-1-morpholin-4-ylethanone
CID 172662683
(E)-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 29017799
7-(2-morpholin-4-yl-2-oxoethoxy)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one
CID 121309102
2-(3-acetylphenoxy)-1-morpholin-4-ylethanone
CID 685737

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)isoindole-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)isoindole-2-carboxylate (CID 138619134) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)isoindole-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)isoindole-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)isoindole-2-carboxylate is O=C(COc1ccc2cn(C(=O)OC(C(F)(F)F)C(F)(F)F)cc2c1)N1CCOCC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)isoindole-2-carboxylate?
The InChIKey is SPPVQCCJOPFZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2O5/c19-17(20,21)15(18(22,23)24)31-16(28)26-8-11-1-2-13(7-12(11)9-26)30-10-14(27)25-3-5-29-6-4-25/h1-2,7-9,15H,3-6,10H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)isoindole-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)isoindole-2-carboxylate has a molecular weight of 454.32 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-yl-2-oxoethoxy)isoindole-2-carboxylate is sourced from PubChem (CID 138619134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).