5-hydroxy-2,2-dimethyl-7-(2-phenylethyl)chromene-8-carboxylic acid

C20H20O4 — CID 177390400

IUPAC5-hydroxy-2,2-dimethyl-7-(2-phenylethyl)chromene-8-carboxylic acid
SMILESCC1(C)C=Cc2c(O)cc(CCc3ccccc3)c(C(=O)O)c2O1
InChIInChI=1S/C20H20O4/c1-20(2)11-10-15-16(21)12-14(17(19(22)23)18(15)24-20)9-8-13-6-4-3-5-7-13/h3-7,10-12,21H,8-9H2,1-2H3,(H,22,23)
InChIKeySJQIHEIAGBTRLQ-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.06
Rot. Bonds4

About 5-hydroxy-2,2-dimethyl-7-(2-phenylethyl)chromene-8-carboxylic acid

5-hydroxy-2,2-dimethyl-7-(2-phenylethyl)chromene-8-carboxylic acid (PubChem CID 177390400) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 5-hydroxy-2,2-dimethyl-7-(2-phenylethyl)chromene-8-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2,2-dimethyl-7-(2-phenylethyl)chromene-8-carboxylic acid
PubChem CID177390400
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name5-hydroxy-2,2-dimethyl-7-(2-phenylethyl)chromene-8-carboxylic acid
SMILESCC1(C)C=Cc2c(O)cc(CCc3ccccc3)c(C(=O)O)c2O1
InChIInChI=1S/C20H20O4/c1-20(2)11-10-15-16(21)12-14(17(19(22)23)18(15)24-20)9-8-13-6-4-3-5-7-13/h3-7,10-12,21H,8-9H2,1-2H3,(H,22,23)
InChIKeySJQIHEIAGBTRLQ-UHFFFAOYSA-N
XLogP4.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,2-dimethyl-7-(2-phenylethyl)chromene-8-carboxylic acid?
The IUPAC name of 5-hydroxy-2,2-dimethyl-7-(2-phenylethyl)chromene-8-carboxylic acid (CID 177390400) is 5-hydroxy-2,2-dimethyl-7-(2-phenylethyl)chromene-8-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2,2-dimethyl-7-(2-phenylethyl)chromene-8-carboxylic acid?
The canonical SMILES for 5-hydroxy-2,2-dimethyl-7-(2-phenylethyl)chromene-8-carboxylic acid is CC1(C)C=Cc2c(O)cc(CCc3ccccc3)c(C(=O)O)c2O1.
What is the InChIKey of 5-hydroxy-2,2-dimethyl-7-(2-phenylethyl)chromene-8-carboxylic acid?
The InChIKey is SJQIHEIAGBTRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-20(2)11-10-15-16(21)12-14(17(19(22)23)18(15)24-20)9-8-13-6-4-3-5-7-13/h3-7,10-12,21H,8-9H2,1-2H3,(H,22,23).
What are the key properties of 5-hydroxy-2,2-dimethyl-7-(2-phenylethyl)chromene-8-carboxylic acid?
5-hydroxy-2,2-dimethyl-7-(2-phenylethyl)chromene-8-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,2-dimethyl-7-(2-phenylethyl)chromene-8-carboxylic acid is sourced from PubChem (CID 177390400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).