4-[2-hydroxyethoxy-[5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]-phenylmethyl]cyclohexa-1,3-diene-1-carboxylic acid

C24H28O6 — CID 70852031

About 4-[2-hydroxyethoxy-[5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]-phenylmethyl]cyclohexa-1,3-diene-1-carboxylic acid

4-[2-hydroxyethoxy-[5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]-phenylmethyl]cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 70852031) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is 4-[2-hydroxyethoxy-[5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]-phenylmethyl]cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-hydroxyethoxy-[5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]-phenylmethyl]cyclohexa-1,3-diene-1-carboxylic acid
• PubChem CID: 70852031
• Molecular Formula: C24H28O6
• Molecular Weight: 412.48 g/mol
• Exact Mass: 412.19
• IUPAC Name: 4-[2-hydroxyethoxy-[5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]-phenylmethyl]cyclohexa-1,3-diene-1-carboxylic acid
• SMILES: O=C(O)C1=CC=C(C(OCCO)(C2=CC=CC(OCCO)C2)c2ccccc2)CC1
• InChI: InChI=1S/C24H28O6/c25-13-15-29-22-8-4-7-21(17-22)24(30-16-14-26,19-5-2-1-3-6-19)20-11-9-18(10-12-20)23(27)28/h1-9,11,22,25-26H,10,12-17H2,(H,27,28)
• InChIKey: XZVMDFBWWXZTPM-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.48
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethoxy-[5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]-phenylmethyl]cyclohexa-1,3-diene-1-carboxylic acid?

The IUPAC name of 4-[2-hydroxyethoxy-[5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]-phenylmethyl]cyclohexa-1,3-diene-1-carboxylic acid (CID 70852031) is 4-[2-hydroxyethoxy-[5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]-phenylmethyl]cyclohexa-1,3-diene-1-carboxylic acid.

What is the SMILES notation for 4-[2-hydroxyethoxy-[5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]-phenylmethyl]cyclohexa-1,3-diene-1-carboxylic acid?

The canonical SMILES for 4-[2-hydroxyethoxy-[5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]-phenylmethyl]cyclohexa-1,3-diene-1-carboxylic acid is O=C(O)C1=CC=C(C(OCCO)(C2=CC=CC(OCCO)C2)c2ccccc2)CC1.

What is the InChIKey of 4-[2-hydroxyethoxy-[5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]-phenylmethyl]cyclohexa-1,3-diene-1-carboxylic acid?

The InChIKey is XZVMDFBWWXZTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6/c25-13-15-29-22-8-4-7-21(17-22)24(30-16-14-26,19-5-2-1-3-6-19)20-11-9-18(10-12-20)23(27)28/h1-9,11,22,25-26H,10,12-17H2,(H,27,28).

What are the key properties of 4-[2-hydroxyethoxy-[5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]-phenylmethyl]cyclohexa-1,3-diene-1-carboxylic acid?

4-[2-hydroxyethoxy-[5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]-phenylmethyl]cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 412.48 g/mol, XLogP of 2.89, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-hydroxyethoxy-[5-(2-hydroxyethoxy)cyclohexa-1,3-dien-1-yl]-phenylmethyl]cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 70852031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).