(2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one

C22H26O6 — CID 100985396

IUPAC(2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one
SMILESC=CC[C@H](C(=O)c1ccc(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H26O6/c1-7-8-16(15-12-19(26-4)22(28-6)20(13-15)27-5)21(23)14-9-10-17(24-2)18(11-14)25-3/h7,9-13,16H,1,8H2,2-6H3/t16-/m0/s1
InChIKeyTZZLXHAVSAFETG-INIZCTEOSA-N
MW386.44 g/mol
LogP4.27
Rot. Bonds10

About (2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one

(2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one (PubChem CID 100985396) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is (2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one.

Molecular Properties

Compound Name(2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one
PubChem CID100985396
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name(2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one
SMILESC=CC[C@H](C(=O)c1ccc(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H26O6/c1-7-8-16(15-12-19(26-4)22(28-6)20(13-15)27-5)21(23)14-9-10-17(24-2)18(11-14)25-3/h7,9-13,16H,1,8H2,2-6H3/t16-/m0/s1
InChIKeyTZZLXHAVSAFETG-INIZCTEOSA-N
XLogP4.27
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one 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

(2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 10871981
1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 11035669
1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one
CID 10981602
(1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine
CID 11521312
(2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide
CID 100985394
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
(6R)-6-[(2S)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methoxy-6-prop-2-enylcyclohex-2-ene-1,4-dione
CID 101010650
(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 40634420
1-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutan-2-one;4-(3,4-dimethoxyphenyl)-2-methylhept-6-en-3-one;2-(3,4-dimethoxyphenyl)-4-methyl-1-phenylpentan-3-one
CID 159731086
1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)propan-1-one
CID 51136382
1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one
CID 162941342
(2R)-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 163102563

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one?
The IUPAC name of (2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one (CID 100985396) is (2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one.
What is the SMILES notation for (2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one?
The canonical SMILES for (2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one is C=CC[C@H](C(=O)c1ccc(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one?
The InChIKey is TZZLXHAVSAFETG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26O6/c1-7-8-16(15-12-19(26-4)22(28-6)20(13-15)27-5)21(23)14-9-10-17(24-2)18(11-14)25-3/h7,9-13,16H,1,8H2,2-6H3/t16-/m0/s1.
What are the key properties of (2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one?
(2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one has a molecular weight of 386.44 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one is sourced from PubChem (CID 100985396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).