methyl 6-[2-(difluoromethyl)-4-(2-methylbutanoylamino)phenoxy]-3,4,5-trimethyloxane-2-carboxylate

C22H31F2NO5 — CID 161286656

IUPACmethyl 6-[2-(difluoromethyl)-4-(2-methylbutanoylamino)phenoxy]-3,4,5-trimethyloxane-2-carboxylate
SMILESCCC(C)C(=O)Nc1ccc(OC2OC(C(=O)OC)C(C)C(C)C2C)c(C(F)F)c1
InChIInChI=1S/C22H31F2NO5/c1-7-11(2)20(26)25-15-8-9-17(16(10-15)19(23)24)29-22-14(5)12(3)13(4)18(30-22)21(27)28-6/h8-14,18-19,22H,7H2,1-6H3,(H,25,26)
InChIKeyOKSPMLLXXGEFQJ-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.79
Rot. Bonds7

About methyl 6-[2-(difluoromethyl)-4-(2-methylbutanoylamino)phenoxy]-3,4,5-trimethyloxane-2-carboxylate

methyl 6-[2-(difluoromethyl)-4-(2-methylbutanoylamino)phenoxy]-3,4,5-trimethyloxane-2-carboxylate (PubChem CID 161286656) has the molecular formula C22H31F2NO5 and a molecular weight of 427.49 g/mol. Its IUPAC name is methyl 6-[2-(difluoromethyl)-4-(2-methylbutanoylamino)phenoxy]-3,4,5-trimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(difluoromethyl)-4-(2-methylbutanoylamino)phenoxy]-3,4,5-trimethyloxane-2-carboxylate
PubChem CID161286656
Molecular FormulaC22H31F2NO5
Molecular Weight427.49 g/mol
Exact Mass427.22
IUPAC Namemethyl 6-[2-(difluoromethyl)-4-(2-methylbutanoylamino)phenoxy]-3,4,5-trimethyloxane-2-carboxylate
SMILESCCC(C)C(=O)Nc1ccc(OC2OC(C(=O)OC)C(C)C(C)C2C)c(C(F)F)c1
InChIInChI=1S/C22H31F2NO5/c1-7-11(2)20(26)25-15-8-9-17(16(10-15)19(23)24)29-22-14(5)12(3)13(4)18(30-22)21(27)28-6/h8-14,18-19,22H,7H2,1-6H3,(H,25,26)
InChIKeyOKSPMLLXXGEFQJ-UHFFFAOYSA-N
XLogP4.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-[2-(difluoromethyl)-4-(2-methylbutanoylamino)phenoxy]-3,4,5-trimethyloxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-amino-4-methoxyphenyl)-2-methylbutanamide
CID 43599878
6-[4-[[4-amino-2-(methylamino)butanoyl]amino]-2-(difluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 142554150
N-[3-(aminomethyl)-4-ethoxyphenyl]-2-methylbutanamide
CID 63755309
N-[3-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-3,3-dimethyl-2-propan-2-ylbutanamide
CID 167081681
N-[4-[(2-methoxyacetyl)amino]phenyl]-2-methylbutanamide
CID 42948482
methyl N-[2-fluoro-4-[[(2S)-2-methylbutanoyl]amino]phenyl]carbamate
CID 97350483
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
(2R)-N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-2-methylbutanamide
CID 30291890
N-(3,4-dimethoxyphenyl)-3-(ethylamino)-2-methylpropanamide
CID 55123166
3-(ethylamino)-N-(3-fluoro-4-methoxyphenyl)-2-methylpropanamide
CID 55122876
(2S)-N-(4-acetamidophenyl)-2-methylbutanamide
CID 837961
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(difluoromethyl)-4-(2-methylbutanoylamino)phenoxy]-3,4,5-trimethyloxane-2-carboxylate?
The IUPAC name of methyl 6-[2-(difluoromethyl)-4-(2-methylbutanoylamino)phenoxy]-3,4,5-trimethyloxane-2-carboxylate (CID 161286656) is methyl 6-[2-(difluoromethyl)-4-(2-methylbutanoylamino)phenoxy]-3,4,5-trimethyloxane-2-carboxylate.
What is the SMILES notation for methyl 6-[2-(difluoromethyl)-4-(2-methylbutanoylamino)phenoxy]-3,4,5-trimethyloxane-2-carboxylate?
The canonical SMILES for methyl 6-[2-(difluoromethyl)-4-(2-methylbutanoylamino)phenoxy]-3,4,5-trimethyloxane-2-carboxylate is CCC(C)C(=O)Nc1ccc(OC2OC(C(=O)OC)C(C)C(C)C2C)c(C(F)F)c1.
What is the InChIKey of methyl 6-[2-(difluoromethyl)-4-(2-methylbutanoylamino)phenoxy]-3,4,5-trimethyloxane-2-carboxylate?
The InChIKey is OKSPMLLXXGEFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2NO5/c1-7-11(2)20(26)25-15-8-9-17(16(10-15)19(23)24)29-22-14(5)12(3)13(4)18(30-22)21(27)28-6/h8-14,18-19,22H,7H2,1-6H3,(H,25,26).
What are the key properties of methyl 6-[2-(difluoromethyl)-4-(2-methylbutanoylamino)phenoxy]-3,4,5-trimethyloxane-2-carboxylate?
methyl 6-[2-(difluoromethyl)-4-(2-methylbutanoylamino)phenoxy]-3,4,5-trimethyloxane-2-carboxylate has a molecular weight of 427.49 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(difluoromethyl)-4-(2-methylbutanoylamino)phenoxy]-3,4,5-trimethyloxane-2-carboxylate is sourced from PubChem (CID 161286656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).