ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate

C32H40O5 — CID 58753906

IUPACethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCC[C@@H](C)Oc2ccc(CC)cc2Oc2ccccc2C)cc1CC
InChIInChI=1S/C32H40O5/c1-6-25-13-17-30(31(21-25)37-29-12-10-9-11-23(29)4)36-24(5)19-20-35-28-16-14-27(26(7-2)22-28)15-18-32(33)34-8-3/h9-14,16-17,21-22,24H,6-8,15,18-20H2,1-5H3/t24-/m1/s1
InChIKeyJPWGMTZARVDODY-XMMPIXPASA-N
MW504.67 g/mol
LogP7.64
Rot. Bonds14

About ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate

ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate (PubChem CID 58753906) has the molecular formula C32H40O5 and a molecular weight of 504.67 g/mol. Its IUPAC name is ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate
PubChem CID58753906
Molecular FormulaC32H40O5
Molecular Weight504.67 g/mol
Exact Mass504.29
IUPAC Nameethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCC[C@@H](C)Oc2ccc(CC)cc2Oc2ccccc2C)cc1CC
InChIInChI=1S/C32H40O5/c1-6-25-13-17-30(31(21-25)37-29-12-10-9-11-23(29)4)36-24(5)19-20-35-28-16-14-27(26(7-2)22-28)15-18-32(33)34-8-3/h9-14,16-17,21-22,24H,6-8,15,18-20H2,1-5H3/t24-/m1/s1
InChIKeyJPWGMTZARVDODY-XMMPIXPASA-N
XLogP7.64
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate with MolForge

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Related Compounds

ethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate
CID 58753848
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-[4-[4-(4-ethylphenoxy)butan-2-yloxy]-2-methylphenyl]propanoate
CID 143007390
3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid
CID 58753855
ethyl 3-[5-[(3R)-3-(4-chloro-2-phenoxyphenoxy)butoxy]-3-methyl-2-pyridinyl]propanoate
CID 58753823
3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid
CID 58753990
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-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 87922701
3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753835
[5-ethyl-2-[(2R)-4-(3-methyl-4-propylphenoxy)butan-2-yl]oxyphenyl]-phenylmethanol;formic acid
CID 143007296
3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid
CID 69424382

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate (CID 58753906) is ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(OCC[C@@H](C)Oc2ccc(CC)cc2Oc2ccccc2C)cc1CC.
What is the InChIKey of ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate?
The InChIKey is JPWGMTZARVDODY-XMMPIXPASA-N. The full InChI is InChI=1S/C32H40O5/c1-6-25-13-17-30(31(21-25)37-29-12-10-9-11-23(29)4)36-24(5)19-20-35-28-16-14-27(26(7-2)22-28)15-18-32(33)34-8-3/h9-14,16-17,21-22,24H,6-8,15,18-20H2,1-5H3/t24-/m1/s1.
What are the key properties of ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate?
ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate has a molecular weight of 504.67 g/mol, XLogP of 7.64, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate is sourced from PubChem (CID 58753906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).