methyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate

C30H36O4S — CID 58753691

IUPACmethyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate
SMILESCOC(=O)CCc1ccc(SCC[C@@H](C)Oc2ccc(C(C)C)cc2Oc2ccccc2)cc1C
InChIInChI=1S/C30H36O4S/c1-21(2)25-12-15-28(29(20-25)34-26-9-7-6-8-10-26)33-23(4)17-18-35-27-14-11-24(22(3)19-27)13-16-30(31)32-5/h6-12,14-15,19-21,23H,13,16-18H2,1-5H3/t23-/m1/s1
InChIKeyCVHMLHZAUOCHLB-HSZRJFAPSA-N
MW492.68 g/mol
LogP7.97
Rot. Bonds12

About methyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate

methyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate (PubChem CID 58753691) has the molecular formula C30H36O4S and a molecular weight of 492.68 g/mol. Its IUPAC name is methyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate
PubChem CID58753691
Molecular FormulaC30H36O4S
Molecular Weight492.68 g/mol
Exact Mass492.23
IUPAC Namemethyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate
SMILESCOC(=O)CCc1ccc(SCC[C@@H](C)Oc2ccc(C(C)C)cc2Oc2ccccc2)cc1C
InChIInChI=1S/C30H36O4S/c1-21(2)25-12-15-28(29(20-25)34-26-9-7-6-8-10-26)33-23(4)17-18-35-27-14-11-24(22(3)19-27)13-16-30(31)32-5/h6-12,14-15,19-21,23H,13,16-18H2,1-5H3/t23-/m1/s1
InChIKeyCVHMLHZAUOCHLB-HSZRJFAPSA-N
XLogP7.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.68
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate with MolForge

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Related Compounds

3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid
CID 11784494
3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid
CID 58753855
ethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid
CID 143007387
3-[4-[(2R)-4-(4-ethyl-2-phenoxyphenoxy)butan-2-yl]oxy-2-methylphenyl]propanoic acid
CID 58753729
methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate
CID 58753955
methyl 3-(5-chloro-2-phenoxyphenyl)propanoate
CID 70289797
methyl 3-[4-[4-(4-ethylphenoxy)butan-2-yloxy]-2-methylphenyl]propanoate
CID 143007390
3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid
CID 69424382
methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate
CID 171238957
methyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate
CID 58753765
3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid
CID 58753990
methyl 3-(5-phenoxy-2-propoxyphenyl)propanoate
CID 82552125

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate?
The IUPAC name of methyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate (CID 58753691) is methyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate.
What is the SMILES notation for methyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate?
The canonical SMILES for methyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate is COC(=O)CCc1ccc(SCC[C@@H](C)Oc2ccc(C(C)C)cc2Oc2ccccc2)cc1C.
What is the InChIKey of methyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate?
The InChIKey is CVHMLHZAUOCHLB-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H36O4S/c1-21(2)25-12-15-28(29(20-25)34-26-9-7-6-8-10-26)33-23(4)17-18-35-27-14-11-24(22(3)19-27)13-16-30(31)32-5/h6-12,14-15,19-21,23H,13,16-18H2,1-5H3/t23-/m1/s1.
What are the key properties of methyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate?
methyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate has a molecular weight of 492.68 g/mol, XLogP of 7.97, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate is sourced from PubChem (CID 58753691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).