(E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]prop-2-enoic acid

C21H20O4 — CID 173241139

IUPAC(E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]prop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1C=C/C=C/c1ccc(OC)cc1
InChIInChI=1S/C21H20O4/c1-24-15-20(21(22)23)19-10-6-5-9-17(19)8-4-3-7-16-11-13-18(25-2)14-12-16/h3-15H,1-2H3,(H,22,23)/b7-3+,8-4?,20-15+
InChIKeyHLZIZDITVNDSIK-NRIHLBSGSA-N
MW336.39 g/mol
LogP4.49
Rot. Bonds7

About (E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]prop-2-enoic acid

(E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]prop-2-enoic acid (PubChem CID 173241139) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]prop-2-enoic acid
PubChem CID173241139
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]prop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1C=C/C=C/c1ccc(OC)cc1
InChIInChI=1S/C21H20O4/c1-24-15-20(21(22)23)19-10-6-5-9-17(19)8-4-3-7-16-11-13-18(25-2)14-12-16/h3-15H,1-2H3,(H,22,23)/b7-3+,8-4?,20-15+
InChIKeyHLZIZDITVNDSIK-NRIHLBSGSA-N
XLogP4.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]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

(E)-2-[2-[(3E)-4-(4-chlorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoic acid
CID 173240825
1,2-bis[(1E)-4-(4-methoxyphenyl)buta-1,3-dienyl]benzene
CID 53491376
1-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156
(2E,4E)-5-(4-methoxyphenyl)-1-phenylpenta-2,4-dien-1-one
CID 10539553
2-[2-(2-phenylethenyl)phenyl]but-2-enoic acid
CID 67279232
methyl 3-methoxy-2-[2-[2-(2-methylphenyl)ethenyl]phenyl]prop-2-enoate
CID 70350136
N,N-diethyl-2-[2-(4-methoxyphenyl)ethenyl]benzamide
CID 54111558
methyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate
CID 6510108
(2Z,4E)-2-amino-5-(4-methoxyphenyl)-1-phenylpenta-2,4-dien-1-one
CID 46223650
(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 22849200
3-[(Z)-1-carboxy-2-methoxyethenyl]-2-hydroxybenzoic acid
CID 173202004
(E)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470

Frequently Asked Questions

What is the IUPAC name of (E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]prop-2-enoic acid (CID 173241139) is (E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]prop-2-enoic acid is CO/C=C(/C(=O)O)c1ccccc1C=C/C=C/c1ccc(OC)cc1.
What is the InChIKey of (E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]prop-2-enoic acid?
The InChIKey is HLZIZDITVNDSIK-NRIHLBSGSA-N. The full InChI is InChI=1S/C21H20O4/c1-24-15-20(21(22)23)19-10-6-5-9-17(19)8-4-3-7-16-11-13-18(25-2)14-12-16/h3-15H,1-2H3,(H,22,23)/b7-3+,8-4?,20-15+.
What are the key properties of (E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]prop-2-enoic acid?
(E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]prop-2-enoic acid has a molecular weight of 336.39 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 173241139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).