butan-2-ylbenzene;1-butan-2-yl-4-methoxybenzene;oxan-2-yl 2-methyl-2-[4-(2-methylbutanoylamino)phenoxy]propanoate

C41H59NO6 — CID 160688923

IUPACbutan-2-ylbenzene;1-butan-2-yl-4-methoxybenzene;oxan-2-yl 2-methyl-2-[4-(2-methylbutanoylamino)phenoxy]propanoate
SMILESCCC(C)C(=O)Nc1ccc(OC(C)(C)C(=O)OC2CCCCO2)cc1.CCC(C)c1ccc(OC)cc1.CCC(C)c1ccccc1
InChIInChI=1S/C20H29NO5.C11H16O.C10H14/c1-5-14(2)18(22)21-15-9-11-16(12-10-15)26-20(3,4)19(23)25-17-8-6-7-13-24-17;1-4-9(2)10-5-7-11(12-3)8-6-10;1-3-9(2)10-7-5-4-6-8-10/h9-12,14,17H,5-8,13H2,1-4H3,(H,21,22);5-9H,4H2,1-3H3;4-9H,3H2,1-2H3
InChIKeyRPDSBNSESSPXKU-UHFFFAOYSA-N
MW661.92 g/mol
LogP10.31
Rot. Bonds12

About butan-2-ylbenzene;1-butan-2-yl-4-methoxybenzene;oxan-2-yl 2-methyl-2-[4-(2-methylbutanoylamino)phenoxy]propanoate

butan-2-ylbenzene;1-butan-2-yl-4-methoxybenzene;oxan-2-yl 2-methyl-2-[4-(2-methylbutanoylamino)phenoxy]propanoate (PubChem CID 160688923) has the molecular formula C41H59NO6 and a molecular weight of 661.92 g/mol. Its IUPAC name is butan-2-ylbenzene;1-butan-2-yl-4-methoxybenzene;oxan-2-yl 2-methyl-2-[4-(2-methylbutanoylamino)phenoxy]propanoate.

Molecular Properties

Compound Namebutan-2-ylbenzene;1-butan-2-yl-4-methoxybenzene;oxan-2-yl 2-methyl-2-[4-(2-methylbutanoylamino)phenoxy]propanoate
PubChem CID160688923
Molecular FormulaC41H59NO6
Molecular Weight661.92 g/mol
Exact Mass661.43
IUPAC Namebutan-2-ylbenzene;1-butan-2-yl-4-methoxybenzene;oxan-2-yl 2-methyl-2-[4-(2-methylbutanoylamino)phenoxy]propanoate
SMILESCCC(C)C(=O)Nc1ccc(OC(C)(C)C(=O)OC2CCCCO2)cc1.CCC(C)c1ccc(OC)cc1.CCC(C)c1ccccc1
InChIInChI=1S/C20H29NO5.C11H16O.C10H14/c1-5-14(2)18(22)21-15-9-11-16(12-10-15)26-20(3,4)19(23)25-17-8-6-7-13-24-17;1-4-9(2)10-5-7-11(12-3)8-6-10;1-3-9(2)10-7-5-4-6-8-10/h9-12,14,17H,5-8,13H2,1-4H3,(H,21,22);5-9H,4H2,1-3H3;4-9H,3H2,1-2H3
InChIKeyRPDSBNSESSPXKU-UHFFFAOYSA-N
XLogP10.31
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.92
LogP ≤ 510.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze butan-2-ylbenzene;1-butan-2-yl-4-methoxybenzene;oxan-2-yl 2-methyl-2-[4-(2-methylbutanoylamino)phenoxy]propanoate 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

oxan-2-yl 2-methyl-2-[4-(prop-2-enoylamino)phenoxy]propanoate
CID 126578272
ethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate
CID 142103191
[(2R)-oxan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 98108373
4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane
CID 90796647
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-phenylbutanamide
CID 7029038
2-amino-N-(4-butan-2-ylphenyl)-2-phenylacetamide
CID 43702131
(2S)-2-amino-N-(4-butan-2-ylphenyl)-2-phenylacetamide
CID 104897241
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248610
(2R)-2-(4-methoxyphenoxy)-N-(4-propan-2-ylphenyl)butanamide
CID 42082581
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248614
3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one
CID 41098265
N-(4-butan-2-ylphenyl)-4-(trifluoromethoxy)benzamide
CID 3323954

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;1-butan-2-yl-4-methoxybenzene;oxan-2-yl 2-methyl-2-[4-(2-methylbutanoylamino)phenoxy]propanoate?
The IUPAC name of butan-2-ylbenzene;1-butan-2-yl-4-methoxybenzene;oxan-2-yl 2-methyl-2-[4-(2-methylbutanoylamino)phenoxy]propanoate (CID 160688923) is butan-2-ylbenzene;1-butan-2-yl-4-methoxybenzene;oxan-2-yl 2-methyl-2-[4-(2-methylbutanoylamino)phenoxy]propanoate.
What is the SMILES notation for butan-2-ylbenzene;1-butan-2-yl-4-methoxybenzene;oxan-2-yl 2-methyl-2-[4-(2-methylbutanoylamino)phenoxy]propanoate?
The canonical SMILES for butan-2-ylbenzene;1-butan-2-yl-4-methoxybenzene;oxan-2-yl 2-methyl-2-[4-(2-methylbutanoylamino)phenoxy]propanoate is CCC(C)C(=O)Nc1ccc(OC(C)(C)C(=O)OC2CCCCO2)cc1.CCC(C)c1ccc(OC)cc1.CCC(C)c1ccccc1.
What is the InChIKey of butan-2-ylbenzene;1-butan-2-yl-4-methoxybenzene;oxan-2-yl 2-methyl-2-[4-(2-methylbutanoylamino)phenoxy]propanoate?
The InChIKey is RPDSBNSESSPXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5.C11H16O.C10H14/c1-5-14(2)18(22)21-15-9-11-16(12-10-15)26-20(3,4)19(23)25-17-8-6-7-13-24-17;1-4-9(2)10-5-7-11(12-3)8-6-10;1-3-9(2)10-7-5-4-6-8-10/h9-12,14,17H,5-8,13H2,1-4H3,(H,21,22);5-9H,4H2,1-3H3;4-9H,3H2,1-2H3.
What are the key properties of butan-2-ylbenzene;1-butan-2-yl-4-methoxybenzene;oxan-2-yl 2-methyl-2-[4-(2-methylbutanoylamino)phenoxy]propanoate?
butan-2-ylbenzene;1-butan-2-yl-4-methoxybenzene;oxan-2-yl 2-methyl-2-[4-(2-methylbutanoylamino)phenoxy]propanoate has a molecular weight of 661.92 g/mol, XLogP of 10.31, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;1-butan-2-yl-4-methoxybenzene;oxan-2-yl 2-methyl-2-[4-(2-methylbutanoylamino)phenoxy]propanoate is sourced from PubChem (CID 160688923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).