2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid

C22H20O4 — CID 12533706

IUPAC2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid
SMILESCCCc1c(/C=C/c2cccc(C)c2)oc2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C22H20O4/c1-3-5-17-19(10-8-15-7-4-6-14(2)12-15)26-20-11-9-16(22(24)25)13-18(20)21(17)23/h4,6-13H,3,5H2,1-2H3,(H,24,25)/b10-8+
InChIKeyPJBLKMRNTJNYIM-CSKARUKUSA-N
MW348.40 g/mol
LogP4.92
Rot. Bonds5

About 2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid

2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid (PubChem CID 12533706) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid
PubChem CID12533706
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid
SMILESCCCc1c(/C=C/c2cccc(C)c2)oc2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C22H20O4/c1-3-5-17-19(10-8-15-7-4-6-14(2)12-15)26-20-11-9-16(22(24)25)13-18(20)21(17)23/h4,6-13H,3,5H2,1-2H3,(H,24,25)/b10-8+
InChIKeyPJBLKMRNTJNYIM-CSKARUKUSA-N
XLogP4.92
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxo-2-[(E)-2-phenylethenyl]-3-propylchromene-6-carboxylic acid
CID 12533697
2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid
CID 12533707
ethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate
CID 54101511
4-oxo-2-(2-phenylethenyl)-3-propoxychromene-6-carboxylic acid
CID 54367638
3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid
CID 54021243
3-ethoxy-2-[2-(4-methylphenyl)ethenyl]-4-oxochromene-6-carboxylic acid
CID 54461888
ethyl 4-oxo-3-propyl-2-(2-thiophen-2-ylethenyl)chromene-6-carboxylate
CID 54066028
3-(2-methylpropoxy)-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid
CID 54252007
ethyl 2-[2-(3-methylphenyl)cyclopropyl]-4-oxo-3-propylchromene-6-carboxylate
CID 57242658
3-ethyl-2-[(1R,2R)-2-(6-methyl-2-pyridinyl)cyclopropyl]-4-oxochromene-6-carboxylic acid
CID 22818876
4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid
CID 21425809
6-acetyl-3-ethyl-2-phenylchromen-4-one
CID 13308875

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid (CID 12533706) is 2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid is CCCc1c(/C=C/c2cccc(C)c2)oc2ccc(C(=O)O)cc2c1=O.
What is the InChIKey of 2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid?
The InChIKey is PJBLKMRNTJNYIM-CSKARUKUSA-N. The full InChI is InChI=1S/C22H20O4/c1-3-5-17-19(10-8-15-7-4-6-14(2)12-15)26-20-11-9-16(22(24)25)13-18(20)21(17)23/h4,6-13H,3,5H2,1-2H3,(H,24,25)/b10-8+.
What are the key properties of 2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid?
2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid is sourced from PubChem (CID 12533706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).