3-[2-(2-carboxyethyl)-3-propoxychromen-2-yl]propanoic acid

C18H22O6 — CID 57073872

IUPAC3-[2-(2-carboxyethyl)-3-propoxychromen-2-yl]propanoic acid
SMILESCCCOC1=Cc2ccccc2OC1(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C18H22O6/c1-2-11-23-15-12-13-5-3-4-6-14(13)24-18(15,9-7-16(19)20)10-8-17(21)22/h3-6,12H,2,7-11H2,1H3,(H,19,20)(H,21,22)
InChIKeySLQUTJRGGMSKSP-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.31
Rot. Bonds9

About 3-[2-(2-carboxyethyl)-3-propoxychromen-2-yl]propanoic acid

3-[2-(2-carboxyethyl)-3-propoxychromen-2-yl]propanoic acid (PubChem CID 57073872) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-[2-(2-carboxyethyl)-3-propoxychromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-carboxyethyl)-3-propoxychromen-2-yl]propanoic acid
PubChem CID57073872
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name3-[2-(2-carboxyethyl)-3-propoxychromen-2-yl]propanoic acid
SMILESCCCOC1=Cc2ccccc2OC1(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C18H22O6/c1-2-11-23-15-12-13-5-3-4-6-14(13)24-18(15,9-7-16(19)20)10-8-17(21)22/h3-6,12H,2,7-11H2,1H3,(H,19,20)(H,21,22)
InChIKeySLQUTJRGGMSKSP-UHFFFAOYSA-N
XLogP3.31
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxyethyl)-3-propoxychromen-2-yl]propanoic acid?
The IUPAC name of 3-[2-(2-carboxyethyl)-3-propoxychromen-2-yl]propanoic acid (CID 57073872) is 3-[2-(2-carboxyethyl)-3-propoxychromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-carboxyethyl)-3-propoxychromen-2-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-carboxyethyl)-3-propoxychromen-2-yl]propanoic acid is CCCOC1=Cc2ccccc2OC1(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[2-(2-carboxyethyl)-3-propoxychromen-2-yl]propanoic acid?
The InChIKey is SLQUTJRGGMSKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6/c1-2-11-23-15-12-13-5-3-4-6-14(13)24-18(15,9-7-16(19)20)10-8-17(21)22/h3-6,12H,2,7-11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[2-(2-carboxyethyl)-3-propoxychromen-2-yl]propanoic acid?
3-[2-(2-carboxyethyl)-3-propoxychromen-2-yl]propanoic acid has a molecular weight of 334.37 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carboxyethyl)-3-propoxychromen-2-yl]propanoic acid is sourced from PubChem (CID 57073872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).