methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate

C32H40O4 — CID 58753955

IUPACmethyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate
SMILESCCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)OC)c(C)c2)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C32H40O4/c1-7-25-13-17-30(29(22-25)32(4,5)27-11-9-8-10-12-27)36-24(3)19-20-35-28-16-14-26(23(2)21-28)15-18-31(33)34-6/h8-14,16-17,21-22,24H,7,15,18-20H2,1-6H3/t24-/m1/s1
InChIKeyUCGZHTJZDWDGPR-XMMPIXPASA-N
MW488.67 g/mol
LogP7.23
Rot. Bonds12

About methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate

methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate (PubChem CID 58753955) has the molecular formula C32H40O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate
PubChem CID58753955
Molecular FormulaC32H40O4
Molecular Weight488.67 g/mol
Exact Mass488.29
IUPAC Namemethyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate
SMILESCCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)OC)c(C)c2)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C32H40O4/c1-7-25-13-17-30(29(22-25)32(4,5)27-11-9-8-10-12-27)36-24(3)19-20-35-28-16-14-26(23(2)21-28)15-18-31(33)34-6/h8-14,16-17,21-22,24H,7,15,18-20H2,1-6H3/t24-/m1/s1
InChIKeyUCGZHTJZDWDGPR-XMMPIXPASA-N
XLogP7.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate with MolForge

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Related Compounds

methyl 3-[4-[4-(4-ethylphenoxy)butan-2-yloxy]-2-methylphenyl]propanoate
CID 143007390
3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 87922701
3-[4-[(2R)-4-(4-ethyl-2-phenoxyphenoxy)butan-2-yl]oxy-2-methylphenyl]propanoic acid
CID 58753729
methyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate
CID 58753765
3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753835
ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate
CID 58753906
[5-ethyl-2-[(2R)-4-(3-methyl-4-propylphenoxy)butan-2-yl]oxyphenyl]-phenylmethanol;formic acid
CID 143007296
methyl 3-[4-(3-hydroxypentoxy)-2-methylphenyl]propanoate
CID 58753810
methyl 3-[4-[(3S)-3-hydroxypentoxy]-2-methylphenyl]propanoate
CID 58753636
methyl 3-(2-methyl-4-propoxyphenyl)propanoate
CID 82553676
3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753678
2-[4-[3-(4-ethyl-2-phenylsulfanylphenoxy)butoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58753769

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate?
The IUPAC name of methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate (CID 58753955) is methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate is CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)OC)c(C)c2)c(C(C)(C)c2ccccc2)c1.
What is the InChIKey of methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate?
The InChIKey is UCGZHTJZDWDGPR-XMMPIXPASA-N. The full InChI is InChI=1S/C32H40O4/c1-7-25-13-17-30(29(22-25)32(4,5)27-11-9-8-10-12-27)36-24(3)19-20-35-28-16-14-26(23(2)21-28)15-18-31(33)34-6/h8-14,16-17,21-22,24H,7,15,18-20H2,1-6H3/t24-/m1/s1.
What are the key properties of methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate?
methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate has a molecular weight of 488.67 g/mol, XLogP of 7.23, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate is sourced from PubChem (CID 58753955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).