5-oxo-2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid

C26H24O5 — CID 19841246

IUPAC5-oxo-2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid
SMILESO=C(O)C1CCCc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2C1=O
InChIInChI=1S/C26H24O5/c27-25-21(26(28)29)13-7-12-20-14-23(30-16-18-8-3-1-4-9-18)24(15-22(20)25)31-17-19-10-5-2-6-11-19/h1-6,8-11,14-15,21H,7,12-13,16-17H2,(H,28,29)
InChIKeyXFOCZMCDXOOSJO-UHFFFAOYSA-N
MW416.47 g/mol
LogP5.06
Rot. Bonds7

About 5-oxo-2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid

5-oxo-2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid (PubChem CID 19841246) has the molecular formula C26H24O5 and a molecular weight of 416.47 g/mol. Its IUPAC name is 5-oxo-2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid.

Molecular Properties

Compound Name5-oxo-2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid
PubChem CID19841246
Molecular FormulaC26H24O5
Molecular Weight416.47 g/mol
Exact Mass416.16
IUPAC Name5-oxo-2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid
SMILESO=C(O)C1CCCc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2C1=O
InChIInChI=1S/C26H24O5/c27-25-21(26(28)29)13-7-12-20-14-23(30-16-18-8-3-1-4-9-18)24(15-22(20)25)31-17-19-10-5-2-6-11-19/h1-6,8-11,14-15,21H,7,12-13,16-17H2,(H,28,29)
InChIKeyXFOCZMCDXOOSJO-UHFFFAOYSA-N
XLogP5.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid?
The IUPAC name of 5-oxo-2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid (CID 19841246) is 5-oxo-2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid.
What is the SMILES notation for 5-oxo-2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid?
The canonical SMILES for 5-oxo-2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid is O=C(O)C1CCCc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2C1=O.
What is the InChIKey of 5-oxo-2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid?
The InChIKey is XFOCZMCDXOOSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O5/c27-25-21(26(28)29)13-7-12-20-14-23(30-16-18-8-3-1-4-9-18)24(15-22(20)25)31-17-19-10-5-2-6-11-19/h1-6,8-11,14-15,21H,7,12-13,16-17H2,(H,28,29).
What are the key properties of 5-oxo-2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid?
5-oxo-2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid has a molecular weight of 416.47 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid is sourced from PubChem (CID 19841246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).