(2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione

C20H20O3 — CID 122378401

IUPAC(2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione
SMILESC=C[C@H](c1ccccc1)[C@@H](C(C)=O)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H20O3/c1-4-18(15-8-6-5-7-9-15)19(14(2)21)20(22)16-10-12-17(23-3)13-11-16/h4-13,18-19H,1H2,2-3H3/t18-,19-/m1/s1
InChIKeyCNJRRFQBIBVMCW-RTBURBONSA-N
MW308.38 g/mol
LogP4.05
Rot. Bonds7

About (2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione

(2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione (PubChem CID 122378401) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione.

Molecular Properties

Compound Name(2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione
PubChem CID122378401
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name(2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione
SMILESC=C[C@H](c1ccccc1)[C@@H](C(C)=O)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H20O3/c1-4-18(15-8-6-5-7-9-15)19(14(2)21)20(22)16-10-12-17(23-3)13-11-16/h4-13,18-19H,1H2,2-3H3/t18-,19-/m1/s1
InChIKeyCNJRRFQBIBVMCW-RTBURBONSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione 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

(1R,2S)-2-(4-methoxyphenyl)-1-phenylbut-3-en-1-ol
CID 134903492
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
(2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one
CID 132529754
methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate
CID 59927754
(2,3,4,5,6-pentafluorophenyl) (2R,3S)-2-(4-methoxyphenyl)-3-phenylpent-4-enoate
CID 132608841
methyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate
CID 71712413
2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone
CID 140853508
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
2-(4-methoxyphenoxy)-1,2-diphenylethanone
CID 20722156
(2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 102368188
(2R,3S)-3-amino-1-(4-methoxyphenyl)-2-methyl-3-phenylpropan-1-one
CID 10635675

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione?
The IUPAC name of (2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione (CID 122378401) is (2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione.
What is the SMILES notation for (2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione?
The canonical SMILES for (2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione is C=C[C@H](c1ccccc1)[C@@H](C(C)=O)C(=O)c1ccc(OC)cc1.
What is the InChIKey of (2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione?
The InChIKey is CNJRRFQBIBVMCW-RTBURBONSA-N. The full InChI is InChI=1S/C20H20O3/c1-4-18(15-8-6-5-7-9-15)19(14(2)21)20(22)16-10-12-17(23-3)13-11-16/h4-13,18-19H,1H2,2-3H3/t18-,19-/m1/s1.
What are the key properties of (2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione?
(2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione has a molecular weight of 308.38 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione is sourced from PubChem (CID 122378401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).