triethyl 3H-benzo[f]chromene-1,2,3-tricarboxylate

C22H22O7 — CID 122404102

IUPACtriethyl 3H-benzo[f]chromene-1,2,3-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(C(=O)OCC)Oc2ccc3ccccc3c21
InChIInChI=1S/C22H22O7/c1-4-26-20(23)17-16-14-10-8-7-9-13(14)11-12-15(16)29-19(22(25)28-6-3)18(17)21(24)27-5-2/h7-12,19H,4-6H2,1-3H3
InChIKeyVSUJTFQGONRWOM-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.04
Rot. Bonds6

About triethyl 3H-benzo[f]chromene-1,2,3-tricarboxylate

triethyl 3H-benzo[f]chromene-1,2,3-tricarboxylate (PubChem CID 122404102) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is triethyl 3H-benzo[f]chromene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl 3H-benzo[f]chromene-1,2,3-tricarboxylate
PubChem CID122404102
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Nametriethyl 3H-benzo[f]chromene-1,2,3-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(C(=O)OCC)Oc2ccc3ccccc3c21
InChIInChI=1S/C22H22O7/c1-4-26-20(23)17-16-14-10-8-7-9-13(14)11-12-15(16)29-19(22(25)28-6-3)18(17)21(24)27-5-2/h7-12,19H,4-6H2,1-3H3
InChIKeyVSUJTFQGONRWOM-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'}

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Related Compounds

diethyl (3R)-3H-benzo[f]chromene-2,3-dicarboxylate
CID 102213966
diethyl 3H-benzo[f]chromene-2,3-dicarboxylate
CID 10496344
diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate
CID 11772543
ethyl (1R)-3-amino-1-phenyl-1H-benzo[f]chromene-2-carboxylate
CID 917052
ethyl acetate;phenanthrene
CID 160726264
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
ethyl 5-methyl-3-(2-methylnaphthalen-1-yl)-1,2-oxazole-4-carboxylate
CID 102309200
ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10657388
ethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate
CID 7039551
ethyl chrysene-1-carboxylate
CID 86251232
ethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate
CID 67521184
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CID 738036

Frequently Asked Questions

What is the IUPAC name of triethyl 3H-benzo[f]chromene-1,2,3-tricarboxylate?
The IUPAC name of triethyl 3H-benzo[f]chromene-1,2,3-tricarboxylate (CID 122404102) is triethyl 3H-benzo[f]chromene-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl 3H-benzo[f]chromene-1,2,3-tricarboxylate?
The canonical SMILES for triethyl 3H-benzo[f]chromene-1,2,3-tricarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(C(=O)OCC)Oc2ccc3ccccc3c21.
What is the InChIKey of triethyl 3H-benzo[f]chromene-1,2,3-tricarboxylate?
The InChIKey is VSUJTFQGONRWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O7/c1-4-26-20(23)17-16-14-10-8-7-9-13(14)11-12-15(16)29-19(22(25)28-6-3)18(17)21(24)27-5-2/h7-12,19H,4-6H2,1-3H3.
What are the key properties of triethyl 3H-benzo[f]chromene-1,2,3-tricarboxylate?
triethyl 3H-benzo[f]chromene-1,2,3-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 3H-benzo[f]chromene-1,2,3-tricarboxylate is sourced from PubChem (CID 122404102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).