(E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid

C20H20O5 — CID 6033497

IUPAC(E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1COc1ccc(C)cc1C(C)=O
InChIInChI=1S/C20H20O5/c1-13-4-7-19(17(10-13)14(2)21)25-12-16-11-15(6-9-20(22)23)5-8-18(16)24-3/h4-11H,12H2,1-3H3,(H,22,23)/b9-6+
InChIKeyIMIWJVCBZQREGM-RMKNXTFCSA-N
MW340.38 g/mol
LogP3.88
Rot. Bonds7

About (E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid

(E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 6033497) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is (E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
PubChem CID6033497
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name(E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1COc1ccc(C)cc1C(C)=O
InChIInChI=1S/C20H20O5/c1-13-4-7-19(17(10-13)14(2)21)25-12-16-11-15(6-9-20(22)23)5-8-18(16)24-3/h4-11H,12H2,1-3H3,(H,22,23)/b9-6+
InChIKeyIMIWJVCBZQREGM-RMKNXTFCSA-N
XLogP3.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic 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

3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 4194844
2-[(2-methoxy-5-methylphenyl)methoxy]-5-methylbenzoic acid
CID 45447311
(E)-3-[3-[(2-cyanophenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 6033471
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
(E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19568773
(E)-3-[3-[(3-ethylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 6033776
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19571001
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566973
3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid
CID 141209631
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19564957
(E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19565067
2-[(5-chloro-2-methoxyphenyl)methoxy]-5-methylbenzoic acid
CID 60711590

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid (CID 6033497) is (E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1COc1ccc(C)cc1C(C)=O.
What is the InChIKey of (E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is IMIWJVCBZQREGM-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H20O5/c1-13-4-7-19(17(10-13)14(2)21)25-12-16-11-15(6-9-20(22)23)5-8-18(16)24-3/h4-11H,12H2,1-3H3,(H,22,23)/b9-6+.
What are the key properties of (E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid?
(E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 340.38 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 6033497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).