4-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxobut-2-enoic acid

C18H16O5 — CID 54212138

IUPAC4-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxobut-2-enoic acid
SMILESCOc1ccc(COc2cccc(C(=O)C=CC(=O)O)c2)cc1
InChIInChI=1S/C18H16O5/c1-22-15-7-5-13(6-8-15)12-23-16-4-2-3-14(11-16)17(19)9-10-18(20)21/h2-11H,12H2,1H3,(H,20,21)
InChIKeyPWQYLORMABDEEH-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.10
Rot. Bonds7

About 4-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxobut-2-enoic acid

4-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxobut-2-enoic acid (PubChem CID 54212138) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 4-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxobut-2-enoic acid
PubChem CID54212138
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name4-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxobut-2-enoic acid
SMILESCOc1ccc(COc2cccc(C(=O)C=CC(=O)O)c2)cc1
InChIInChI=1S/C18H16O5/c1-22-15-7-5-13(6-8-15)12-23-16-4-2-3-14(11-16)17(19)9-10-18(20)21/h2-11H,12H2,1H3,(H,20,21)
InChIKeyPWQYLORMABDEEH-UHFFFAOYSA-N
XLogP3.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxobut-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

methyl 4-[[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7947254
2-bromo-2-[(4-methoxyphenyl)methoxy]-1-[3-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 57070941
(E)-1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methylamino]prop-2-en-1-one
CID 126066588
1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-(4-methylphenyl)ethanone;sulfur monoxide
CID 159572663
3-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 14972990
(E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid
CID 68732642
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
(E)-3-(1H-indol-3-yl)-1-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 171349643
3-[[4-[[3-(dimethylcarbamoyl)phenoxy]methyl]phenyl]methoxy]-N,N-dimethylbenzamide
CID 167758770
2-[4-[(3-acetylphenoxy)methyl]phenyl]acetic acid
CID 105344808
(E)-1-(3-methoxyphenyl)-5-phenylpent-2-en-1-one
CID 162676088
N-[(1S)-1-(4-methoxyphenyl)propyl]-3-phenylmethoxybenzamide
CID 38005412

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxobut-2-enoic acid (CID 54212138) is 4-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxobut-2-enoic acid is COc1ccc(COc2cccc(C(=O)C=CC(=O)O)c2)cc1.
What is the InChIKey of 4-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxobut-2-enoic acid?
The InChIKey is PWQYLORMABDEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-22-15-7-5-13(6-8-15)12-23-16-4-2-3-14(11-16)17(19)9-10-18(20)21/h2-11H,12H2,1H3,(H,20,21).
What are the key properties of 4-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxobut-2-enoic acid?
4-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxobut-2-enoic acid has a molecular weight of 312.32 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54212138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).