[4-(3-benzyl-4-methoxy-5-propan-2-ylphenoxy)phenyl]methyl acetate

C26H28O4 — CID 174428167

IUPAC[4-(3-benzyl-4-methoxy-5-propan-2-ylphenoxy)phenyl]methyl acetate
SMILESCOc1c(Cc2ccccc2)cc(Oc2ccc(COC(C)=O)cc2)cc1C(C)C
InChIInChI=1S/C26H28O4/c1-18(2)25-16-24(30-23-12-10-21(11-13-23)17-29-19(3)27)15-22(26(25)28-4)14-20-8-6-5-7-9-20/h5-13,15-16,18H,14,17H2,1-4H3
InChIKeyXNBNRKJOXWMUDV-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.26
Rot. Bonds8

About [4-(3-benzyl-4-methoxy-5-propan-2-ylphenoxy)phenyl]methyl acetate

[4-(3-benzyl-4-methoxy-5-propan-2-ylphenoxy)phenyl]methyl acetate (PubChem CID 174428167) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is [4-(3-benzyl-4-methoxy-5-propan-2-ylphenoxy)phenyl]methyl acetate.

Molecular Properties

Compound Name[4-(3-benzyl-4-methoxy-5-propan-2-ylphenoxy)phenyl]methyl acetate
PubChem CID174428167
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name[4-(3-benzyl-4-methoxy-5-propan-2-ylphenoxy)phenyl]methyl acetate
SMILESCOc1c(Cc2ccccc2)cc(Oc2ccc(COC(C)=O)cc2)cc1C(C)C
InChIInChI=1S/C26H28O4/c1-18(2)25-16-24(30-23-12-10-21(11-13-23)17-29-19(3)27)15-22(26(25)28-4)14-20-8-6-5-7-9-20/h5-13,15-16,18H,14,17H2,1-4H3
InChIKeyXNBNRKJOXWMUDV-UHFFFAOYSA-N
XLogP6.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(3-benzyl-4-methoxy-5-propan-2-ylphenoxy)phenyl]methyl acetate 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

1-benzyl-2-methoxy-5-(4-methylphenoxy)-3-propan-2-ylbenzene
CID 174428153
1-benzyl-5-(2,6-dibromo-4-methylphenoxy)-2-methoxy-3-propan-2-ylbenzene
CID 174428165
benzyl acetate
CID 8785
(4-phenylmethoxy-3-propan-2-ylphenyl) acetate
CID 19030080
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
benzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate
CID 18370526
benzyl acetate;formonitrile
CID 175329925
benzyl acetate;carbon monoxide;chromium
CID 11196913
4-phenoxy-2,6-di(propan-2-yl)benzamide
CID 174677959
2-methylpropane;phenoxybenzene;1-propan-2-yl-4-(4-propan-2-ylphenoxy)benzene;1-propan-2-yl-2-[(4-propan-2-ylphenyl)methyl]benzene
CID 167608354
[2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate
CID 57040180

Frequently Asked Questions

What is the IUPAC name of [4-(3-benzyl-4-methoxy-5-propan-2-ylphenoxy)phenyl]methyl acetate?
The IUPAC name of [4-(3-benzyl-4-methoxy-5-propan-2-ylphenoxy)phenyl]methyl acetate (CID 174428167) is [4-(3-benzyl-4-methoxy-5-propan-2-ylphenoxy)phenyl]methyl acetate.
What is the SMILES notation for [4-(3-benzyl-4-methoxy-5-propan-2-ylphenoxy)phenyl]methyl acetate?
The canonical SMILES for [4-(3-benzyl-4-methoxy-5-propan-2-ylphenoxy)phenyl]methyl acetate is COc1c(Cc2ccccc2)cc(Oc2ccc(COC(C)=O)cc2)cc1C(C)C.
What is the InChIKey of [4-(3-benzyl-4-methoxy-5-propan-2-ylphenoxy)phenyl]methyl acetate?
The InChIKey is XNBNRKJOXWMUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c1-18(2)25-16-24(30-23-12-10-21(11-13-23)17-29-19(3)27)15-22(26(25)28-4)14-20-8-6-5-7-9-20/h5-13,15-16,18H,14,17H2,1-4H3.
What are the key properties of [4-(3-benzyl-4-methoxy-5-propan-2-ylphenoxy)phenyl]methyl acetate?
[4-(3-benzyl-4-methoxy-5-propan-2-ylphenoxy)phenyl]methyl acetate has a molecular weight of 404.51 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-benzyl-4-methoxy-5-propan-2-ylphenoxy)phenyl]methyl acetate is sourced from PubChem (CID 174428167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).