3-(2-methylpropoxy)-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid

C22H20O5 — CID 54252007

IUPAC3-(2-methylpropoxy)-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid
SMILESCC(C)COc1c(C=Cc2ccccc2)oc2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C22H20O5/c1-14(2)13-26-21-19(10-8-15-6-4-3-5-7-15)27-18-11-9-16(22(24)25)12-17(18)20(21)23/h3-12,14H,13H2,1-2H3,(H,24,25)
InChIKeyQXKXOZUXBPHRLX-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.70
Rot. Bonds6

About 3-(2-methylpropoxy)-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid

3-(2-methylpropoxy)-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid (PubChem CID 54252007) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpropoxy)-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid
PubChem CID54252007
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name3-(2-methylpropoxy)-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid
SMILESCC(C)COc1c(C=Cc2ccccc2)oc2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C22H20O5/c1-14(2)13-26-21-19(10-8-15-6-4-3-5-7-15)27-18-11-9-16(22(24)25)12-17(18)20(21)23/h3-12,14H,13H2,1-2H3,(H,24,25)
InChIKeyQXKXOZUXBPHRLX-UHFFFAOYSA-N
XLogP4.70
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid
CID 54021243
4-oxo-2-(2-phenylethenyl)-3-propoxychromene-6-carboxylic acid
CID 54367638
3-ethoxy-2-[2-(4-methylphenyl)ethenyl]-4-oxochromene-6-carboxylic acid
CID 54461888
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
2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylic acid
CID 12533706
ethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate
CID 54101511
3-methyl-2-(2-phenylethenyl)chromen-4-one
CID 85448922
3-hydroxy-2-[(E)-2-phenylethenyl]chromen-4-one
CID 735040
3-acetyl-4-(2-methylpropoxy)benzoic acid
CID 97033854
[4-oxo-2-(2-phenylethenyl)chromen-3-yl] thiophene-2-carboxylate
CID 164576280
7-formyloxy-9-oxoxanthene-2-carboxylic acid
CID 58099905

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid?
The IUPAC name of 3-(2-methylpropoxy)-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid (CID 54252007) is 3-(2-methylpropoxy)-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid.
What is the SMILES notation for 3-(2-methylpropoxy)-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid?
The canonical SMILES for 3-(2-methylpropoxy)-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid is CC(C)COc1c(C=Cc2ccccc2)oc2ccc(C(=O)O)cc2c1=O.
What is the InChIKey of 3-(2-methylpropoxy)-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid?
The InChIKey is QXKXOZUXBPHRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5/c1-14(2)13-26-21-19(10-8-15-6-4-3-5-7-15)27-18-11-9-16(22(24)25)12-17(18)20(21)23/h3-12,14H,13H2,1-2H3,(H,24,25).
What are the key properties of 3-(2-methylpropoxy)-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid?
3-(2-methylpropoxy)-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-4-oxo-2-(2-phenylethenyl)chromene-6-carboxylic acid is sourced from PubChem (CID 54252007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).