3-[2-(2-carboxyethenoxy)-5-[2-[4-(2-carboxyethenoxy)phenyl]propan-2-yl]phenyl]prop-2-enoic acid

C24H22O8 — CID 68729024

IUPAC3-[2-(2-carboxyethenoxy)-5-[2-[4-(2-carboxyethenoxy)phenyl]propan-2-yl]phenyl]prop-2-enoic acid
SMILESCC(C)(c1ccc(OC=CC(=O)O)cc1)c1ccc(OC=CC(=O)O)c(C=CC(=O)O)c1
InChIInChI=1S/C24H22O8/c1-24(2,17-4-7-19(8-5-17)31-13-11-22(27)28)18-6-9-20(32-14-12-23(29)30)16(15-18)3-10-21(25)26/h3-15H,1-2H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyWFYQRKXYNUTILP-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.06
Rot. Bonds10

About 3-[2-(2-carboxyethenoxy)-5-[2-[4-(2-carboxyethenoxy)phenyl]propan-2-yl]phenyl]prop-2-enoic acid

3-[2-(2-carboxyethenoxy)-5-[2-[4-(2-carboxyethenoxy)phenyl]propan-2-yl]phenyl]prop-2-enoic acid (PubChem CID 68729024) has the molecular formula C24H22O8 and a molecular weight of 438.43 g/mol. Its IUPAC name is 3-[2-(2-carboxyethenoxy)-5-[2-[4-(2-carboxyethenoxy)phenyl]propan-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(2-carboxyethenoxy)-5-[2-[4-(2-carboxyethenoxy)phenyl]propan-2-yl]phenyl]prop-2-enoic acid
PubChem CID68729024
Molecular FormulaC24H22O8
Molecular Weight438.43 g/mol
Exact Mass438.13
IUPAC Name3-[2-(2-carboxyethenoxy)-5-[2-[4-(2-carboxyethenoxy)phenyl]propan-2-yl]phenyl]prop-2-enoic acid
SMILESCC(C)(c1ccc(OC=CC(=O)O)cc1)c1ccc(OC=CC(=O)O)c(C=CC(=O)O)c1
InChIInChI=1S/C24H22O8/c1-24(2,17-4-7-19(8-5-17)31-13-11-22(27)28)18-6-9-20(32-14-12-23(29)30)16(15-18)3-10-21(25)26/h3-15H,1-2H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyWFYQRKXYNUTILP-UHFFFAOYSA-N
XLogP4.06
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxyethenoxy)-5-[2-[4-(2-carboxyethenoxy)phenyl]propan-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(2-carboxyethenoxy)-5-[2-[4-(2-carboxyethenoxy)phenyl]propan-2-yl]phenyl]prop-2-enoic acid (CID 68729024) is 3-[2-(2-carboxyethenoxy)-5-[2-[4-(2-carboxyethenoxy)phenyl]propan-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(2-carboxyethenoxy)-5-[2-[4-(2-carboxyethenoxy)phenyl]propan-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(2-carboxyethenoxy)-5-[2-[4-(2-carboxyethenoxy)phenyl]propan-2-yl]phenyl]prop-2-enoic acid is CC(C)(c1ccc(OC=CC(=O)O)cc1)c1ccc(OC=CC(=O)O)c(C=CC(=O)O)c1.
What is the InChIKey of 3-[2-(2-carboxyethenoxy)-5-[2-[4-(2-carboxyethenoxy)phenyl]propan-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is WFYQRKXYNUTILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O8/c1-24(2,17-4-7-19(8-5-17)31-13-11-22(27)28)18-6-9-20(32-14-12-23(29)30)16(15-18)3-10-21(25)26/h3-15H,1-2H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 3-[2-(2-carboxyethenoxy)-5-[2-[4-(2-carboxyethenoxy)phenyl]propan-2-yl]phenyl]prop-2-enoic acid?
3-[2-(2-carboxyethenoxy)-5-[2-[4-(2-carboxyethenoxy)phenyl]propan-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 438.43 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carboxyethenoxy)-5-[2-[4-(2-carboxyethenoxy)phenyl]propan-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68729024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).