6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid

C30H34O5 — CID 54451752

IUPAC6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid
SMILESCOc1ccc(C(OCC=CCOCCCCCC(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H34O5/c1-33-28-20-18-27(19-21-28)30(25-13-5-2-6-14-25,26-15-7-3-8-16-26)35-24-12-11-23-34-22-10-4-9-17-29(31)32/h2-3,5-8,11-16,18-21H,4,9-10,17,22-24H2,1H3,(H,31,32)
InChIKeyWVLGIKFPJAYBID-UHFFFAOYSA-N
MW474.60 g/mol
LogP6.22
Rot. Bonds15

About 6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid

6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid (PubChem CID 54451752) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is 6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid.

Molecular Properties

Compound Name6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid
PubChem CID54451752
Molecular FormulaC30H34O5
Molecular Weight474.60 g/mol
Exact Mass474.24
IUPAC Name6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid
SMILESCOc1ccc(C(OCC=CCOCCCCCC(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H34O5/c1-33-28-20-18-27(19-21-28)30(25-13-5-2-6-14-25,26-15-7-3-8-16-26)35-24-12-11-23-34-22-10-4-9-17-29(31)32/h2-3,5-8,11-16,18-21H,4,9-10,17,22-24H2,1H3,(H,31,32)
InChIKeyWVLGIKFPJAYBID-UHFFFAOYSA-N
XLogP6.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid 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

12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
5-(5-trityloxypentoxy)pentanoic acid
CID 122573368
[(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate
CID 102509769
S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate
CID 135587657
4-[2-[3-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]-4-oxobutanoic acid
CID 53340297
4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 18974823
S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(E)-3-phenylprop-2-enoxy]propan-2-yl] decanethioate
CID 135771688
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
S-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate
CID 10097117
1-methoxy-4-(10-trityloxydecoxymethyl)benzene
CID 11284058
(2R)-1-hexadecoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
CID 14260773
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol
CID 118667697

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid?
The IUPAC name of 6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid (CID 54451752) is 6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid.
What is the SMILES notation for 6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid?
The canonical SMILES for 6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid is COc1ccc(C(OCC=CCOCCCCCC(=O)O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid?
The InChIKey is WVLGIKFPJAYBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O5/c1-33-28-20-18-27(19-21-28)30(25-13-5-2-6-14-25,26-15-7-3-8-16-26)35-24-12-11-23-34-22-10-4-9-17-29(31)32/h2-3,5-8,11-16,18-21H,4,9-10,17,22-24H2,1H3,(H,31,32).
What are the key properties of 6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid?
6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid has a molecular weight of 474.60 g/mol, XLogP of 6.22, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid is sourced from PubChem (CID 54451752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).