2-[2-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]phenoxy]acetic acid

C20H18O6 — CID 71827438

IUPAC2-[2-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]phenoxy]acetic acid
SMILESCOc1cc2c(cc1OC)C(=O)C(=Cc1ccccc1OCC(=O)O)C2
InChIInChI=1S/C20H18O6/c1-24-17-9-13-8-14(20(23)15(13)10-18(17)25-2)7-12-5-3-4-6-16(12)26-11-19(21)22/h3-7,9-10H,8,11H2,1-2H3,(H,21,22)
InChIKeyKCFFGIBYGPUBIR-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.99
Rot. Bonds6

About 2-[2-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]phenoxy]acetic acid

2-[2-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]phenoxy]acetic acid (PubChem CID 71827438) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-[2-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]phenoxy]acetic acid
PubChem CID71827438
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name2-[2-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]phenoxy]acetic acid
SMILESCOc1cc2c(cc1OC)C(=O)C(=Cc1ccccc1OCC(=O)O)C2
InChIInChI=1S/C20H18O6/c1-24-17-9-13-8-14(20(23)15(13)10-18(17)25-2)7-12-5-3-4-6-16(12)26-11-19(21)22/h3-7,9-10H,8,11H2,1-2H3,(H,21,22)
InChIKeyKCFFGIBYGPUBIR-UHFFFAOYSA-N
XLogP2.99
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]phenoxy]acetic acid (CID 71827438) is 2-[2-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]phenoxy]acetic acid is COc1cc2c(cc1OC)C(=O)C(=Cc1ccccc1OCC(=O)O)C2.
What is the InChIKey of 2-[2-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is KCFFGIBYGPUBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-24-17-9-13-8-14(20(23)15(13)10-18(17)25-2)7-12-5-3-4-6-16(12)26-11-19(21)22/h3-7,9-10H,8,11H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]phenoxy]acetic acid?
2-[2-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 354.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 71827438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).