methyl 4-oxo-3-penta-2,3-dienyl-2-phenyl-2H-chromene-3-carboxylate

C22H20O4 — CID 171780577

IUPACmethyl 4-oxo-3-penta-2,3-dienyl-2-phenyl-2H-chromene-3-carboxylate
SMILESCC=C=CCC1(C(=O)OC)C(=O)c2ccccc2OC1c1ccccc1
InChIInChI=1S/C22H20O4/c1-3-4-10-15-22(21(24)25-2)19(23)17-13-8-9-14-18(17)26-20(22)16-11-6-5-7-12-16/h3,5-14,20H,15H2,1-2H3
InChIKeyFMJRDDSQSMKUJM-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.28
Rot. Bonds4

About methyl 4-oxo-3-penta-2,3-dienyl-2-phenyl-2H-chromene-3-carboxylate

methyl 4-oxo-3-penta-2,3-dienyl-2-phenyl-2H-chromene-3-carboxylate (PubChem CID 171780577) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 4-oxo-3-penta-2,3-dienyl-2-phenyl-2H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-penta-2,3-dienyl-2-phenyl-2H-chromene-3-carboxylate
PubChem CID171780577
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Namemethyl 4-oxo-3-penta-2,3-dienyl-2-phenyl-2H-chromene-3-carboxylate
SMILESCC=C=CCC1(C(=O)OC)C(=O)c2ccccc2OC1c1ccccc1
InChIInChI=1S/C22H20O4/c1-3-4-10-15-22(21(24)25-2)19(23)17-13-8-9-14-18(17)26-20(22)16-11-6-5-7-12-16/h3,5-14,20H,15H2,1-2H3
InChIKeyFMJRDDSQSMKUJM-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-oxo-3-penta-2,3-dienyl-2-phenyl-2H-chromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-penta-2,3-dienyl-2-phenyl-2H-chromene-3-carboxylate?
The IUPAC name of methyl 4-oxo-3-penta-2,3-dienyl-2-phenyl-2H-chromene-3-carboxylate (CID 171780577) is methyl 4-oxo-3-penta-2,3-dienyl-2-phenyl-2H-chromene-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-penta-2,3-dienyl-2-phenyl-2H-chromene-3-carboxylate?
The canonical SMILES for methyl 4-oxo-3-penta-2,3-dienyl-2-phenyl-2H-chromene-3-carboxylate is CC=C=CCC1(C(=O)OC)C(=O)c2ccccc2OC1c1ccccc1.
What is the InChIKey of methyl 4-oxo-3-penta-2,3-dienyl-2-phenyl-2H-chromene-3-carboxylate?
The InChIKey is FMJRDDSQSMKUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c1-3-4-10-15-22(21(24)25-2)19(23)17-13-8-9-14-18(17)26-20(22)16-11-6-5-7-12-16/h3,5-14,20H,15H2,1-2H3.
What are the key properties of methyl 4-oxo-3-penta-2,3-dienyl-2-phenyl-2H-chromene-3-carboxylate?
methyl 4-oxo-3-penta-2,3-dienyl-2-phenyl-2H-chromene-3-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-penta-2,3-dienyl-2-phenyl-2H-chromene-3-carboxylate is sourced from PubChem (CID 171780577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).