triethyl benzo[f]chromene-1,1,2-tricarboxylate

C22H22O7 — CID 122404104

IUPACtriethyl benzo[f]chromene-1,1,2-tricarboxylate
SMILESCCOC(=O)C1=COc2ccc3ccccc3c2C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H22O7/c1-4-26-19(23)16-13-29-17-12-11-14-9-7-8-10-15(14)18(17)22(16,20(24)27-5-2)21(25)28-6-3/h7-13H,4-6H2,1-3H3
InChIKeyPBYKHJGTJCCOTA-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.04
Rot. Bonds6

About triethyl benzo[f]chromene-1,1,2-tricarboxylate

triethyl benzo[f]chromene-1,1,2-tricarboxylate (PubChem CID 122404104) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is triethyl benzo[f]chromene-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl benzo[f]chromene-1,1,2-tricarboxylate
PubChem CID122404104
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Nametriethyl benzo[f]chromene-1,1,2-tricarboxylate
SMILESCCOC(=O)C1=COc2ccc3ccccc3c2C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H22O7/c1-4-26-19(23)16-13-29-17-12-11-14-9-7-8-10-15(14)18(17)22(16,20(24)27-5-2)21(25)28-6-3/h7-13H,4-6H2,1-3H3
InChIKeyPBYKHJGTJCCOTA-UHFFFAOYSA-N
XLogP3.04
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl benzo[f]chromene-1,1,2-tricarboxylate?
The IUPAC name of triethyl benzo[f]chromene-1,1,2-tricarboxylate (CID 122404104) is triethyl benzo[f]chromene-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl benzo[f]chromene-1,1,2-tricarboxylate?
The canonical SMILES for triethyl benzo[f]chromene-1,1,2-tricarboxylate is CCOC(=O)C1=COc2ccc3ccccc3c2C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl benzo[f]chromene-1,1,2-tricarboxylate?
The InChIKey is PBYKHJGTJCCOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O7/c1-4-26-19(23)16-13-29-17-12-11-14-9-7-8-10-15(14)18(17)22(16,20(24)27-5-2)21(25)28-6-3/h7-13H,4-6H2,1-3H3.
What are the key properties of triethyl benzo[f]chromene-1,1,2-tricarboxylate?
triethyl benzo[f]chromene-1,1,2-tricarboxylate has a molecular weight of 398.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl benzo[f]chromene-1,1,2-tricarboxylate is sourced from PubChem (CID 122404104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).