3-[4-[3-[4-ethyl-2-(2-phenylethenyl)phenoxy]propoxy]-2-methylphenyl]propanoic acid

C29H32O4 — CID 69424482

IUPAC3-[4-[3-[4-ethyl-2-(2-phenylethenyl)phenoxy]propoxy]-2-methylphenyl]propanoic acid
SMILESCCc1ccc(OCCCOc2ccc(CCC(=O)O)c(C)c2)c(C=Cc2ccccc2)c1
InChIInChI=1S/C29H32O4/c1-3-23-11-16-28(26(21-23)12-10-24-8-5-4-6-9-24)33-19-7-18-32-27-15-13-25(22(2)20-27)14-17-29(30)31/h4-6,8-13,15-16,20-21H,3,7,14,17-19H2,1-2H3,(H,30,31)
InChIKeyMPFLHSGRPSKPSN-UHFFFAOYSA-N
MW444.57 g/mol
LogP6.59
Rot. Bonds12

About 3-[4-[3-[4-ethyl-2-(2-phenylethenyl)phenoxy]propoxy]-2-methylphenyl]propanoic acid

3-[4-[3-[4-ethyl-2-(2-phenylethenyl)phenoxy]propoxy]-2-methylphenyl]propanoic acid (PubChem CID 69424482) has the molecular formula C29H32O4 and a molecular weight of 444.57 g/mol. Its IUPAC name is 3-[4-[3-[4-ethyl-2-(2-phenylethenyl)phenoxy]propoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[4-ethyl-2-(2-phenylethenyl)phenoxy]propoxy]-2-methylphenyl]propanoic acid
PubChem CID69424482
Molecular FormulaC29H32O4
Molecular Weight444.57 g/mol
Exact Mass444.23
IUPAC Name3-[4-[3-[4-ethyl-2-(2-phenylethenyl)phenoxy]propoxy]-2-methylphenyl]propanoic acid
SMILESCCc1ccc(OCCCOc2ccc(CCC(=O)O)c(C)c2)c(C=Cc2ccccc2)c1
InChIInChI=1S/C29H32O4/c1-3-23-11-16-28(26(21-23)12-10-24-8-5-4-6-9-24)33-19-7-18-32-27-15-13-25(22(2)20-27)14-17-29(30)31/h4-6,8-13,15-16,20-21H,3,7,14,17-19H2,1-2H3,(H,30,31)
InChIKeyMPFLHSGRPSKPSN-UHFFFAOYSA-N
XLogP6.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2R)-4-(4-ethyl-2-phenoxyphenoxy)butan-2-yl]oxy-2-methylphenyl]propanoic acid
CID 58753729
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid
CID 91271731
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
3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753678
3-[4-[3-(4-amino-3-ethenyl-2-methylphenoxy)propoxy]-2-ethylphenyl]propanoic acid
CID 142917183
(E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one
CID 70017444
3-[2-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979220
3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid
CID 58753855
1-(2,5-dipentoxyphenyl)-3-(5-ethyl-2-pentoxyphenyl)propan-1-one
CID 70017990
3-[4-[(3R)-3-(3-benzoylnaphthalen-2-yl)oxybutoxy]-2-methylphenyl]propanoic acid
CID 58753628

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-ethyl-2-(2-phenylethenyl)phenoxy]propoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[4-ethyl-2-(2-phenylethenyl)phenoxy]propoxy]-2-methylphenyl]propanoic acid (CID 69424482) is 3-[4-[3-[4-ethyl-2-(2-phenylethenyl)phenoxy]propoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[4-ethyl-2-(2-phenylethenyl)phenoxy]propoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[4-ethyl-2-(2-phenylethenyl)phenoxy]propoxy]-2-methylphenyl]propanoic acid is CCc1ccc(OCCCOc2ccc(CCC(=O)O)c(C)c2)c(C=Cc2ccccc2)c1.
What is the InChIKey of 3-[4-[3-[4-ethyl-2-(2-phenylethenyl)phenoxy]propoxy]-2-methylphenyl]propanoic acid?
The InChIKey is MPFLHSGRPSKPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O4/c1-3-23-11-16-28(26(21-23)12-10-24-8-5-4-6-9-24)33-19-7-18-32-27-15-13-25(22(2)20-27)14-17-29(30)31/h4-6,8-13,15-16,20-21H,3,7,14,17-19H2,1-2H3,(H,30,31).
What are the key properties of 3-[4-[3-[4-ethyl-2-(2-phenylethenyl)phenoxy]propoxy]-2-methylphenyl]propanoic acid?
3-[4-[3-[4-ethyl-2-(2-phenylethenyl)phenoxy]propoxy]-2-methylphenyl]propanoic acid has a molecular weight of 444.57 g/mol, XLogP of 6.59, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-ethyl-2-(2-phenylethenyl)phenoxy]propoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 69424482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).