2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid

C24H22O7 — CID 2166172

IUPAC2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=C1/CCC/C(=C/c2ccccc2OCC(=O)O)C1=O
InChIInChI=1S/C24H22O7/c25-22(26)14-30-20-10-3-1-6-16(20)12-18-8-5-9-19(24(18)29)13-17-7-2-4-11-21(17)31-15-23(27)28/h1-4,6-7,10-13H,5,8-9,14-15H2,(H,25,26)(H,27,28)/b18-12-,19-13-
InChIKeyPVHCJTAMKXIKHT-BKHHGCLFSA-N
MW422.43 g/mol
LogP3.83
Rot. Bonds8

About 2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid

2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid (PubChem CID 2166172) has the molecular formula C24H22O7 and a molecular weight of 422.43 g/mol. Its IUPAC name is 2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid
PubChem CID2166172
Molecular FormulaC24H22O7
Molecular Weight422.43 g/mol
Exact Mass422.14
IUPAC Name2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=C1/CCC/C(=C/c2ccccc2OCC(=O)O)C1=O
InChIInChI=1S/C24H22O7/c25-22(26)14-30-20-10-3-1-6-16(20)12-18-8-5-9-19(24(18)29)13-17-7-2-4-11-21(17)31-15-23(27)28/h1-4,6-7,10-13H,5,8-9,14-15H2,(H,25,26)(H,27,28)/b18-12-,19-13-
InChIKeyPVHCJTAMKXIKHT-BKHHGCLFSA-N
XLogP3.83
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid (CID 2166172) is 2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1/C=C1/CCC/C(=C/c2ccccc2OCC(=O)O)C1=O.
What is the InChIKey of 2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid?
The InChIKey is PVHCJTAMKXIKHT-BKHHGCLFSA-N. The full InChI is InChI=1S/C24H22O7/c25-22(26)14-30-20-10-3-1-6-16(20)12-18-8-5-9-19(24(18)29)13-17-7-2-4-11-21(17)31-15-23(27)28/h1-4,6-7,10-13H,5,8-9,14-15H2,(H,25,26)(H,27,28)/b18-12-,19-13-.
What are the key properties of 2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid?
2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid has a molecular weight of 422.43 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 2166172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).