(2-oxochromen-7-yl) 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

C24H25BO6 — CID 168849134

IUPAC(2-oxochromen-7-yl) 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
SMILESCC1(C)OB(c2ccccc2CCC(=O)Oc2ccc3ccc(=O)oc3c2)OC1(C)C
InChIInChI=1S/C24H25BO6/c1-23(2)24(3,4)31-25(30-23)19-8-6-5-7-16(19)10-13-21(26)28-18-12-9-17-11-14-22(27)29-20(17)15-18/h5-9,11-12,14-15H,10,13H2,1-4H3
InChIKeyGLYDEPABJCNZEN-UHFFFAOYSA-N
MW420.27 g/mol
LogP3.63
Rot. Bonds5

About (2-oxochromen-7-yl) 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

(2-oxochromen-7-yl) 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (PubChem CID 168849134) has the molecular formula C24H25BO6 and a molecular weight of 420.27 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
PubChem CID168849134
Molecular FormulaC24H25BO6
Molecular Weight420.27 g/mol
Exact Mass420.17
IUPAC Name(2-oxochromen-7-yl) 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
SMILESCC1(C)OB(c2ccccc2CCC(=O)Oc2ccc3ccc(=O)oc3c2)OC1(C)C
InChIInChI=1S/C24H25BO6/c1-23(2)24(3,4)31-25(30-23)19-8-6-5-7-16(19)10-13-21(26)28-18-12-9-17-11-14-22(27)29-20(17)15-18/h5-9,11-12,14-15H,10,13H2,1-4H3
InChIKeyGLYDEPABJCNZEN-UHFFFAOYSA-N
XLogP3.63
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-oxochromen-7-yl) butanoate
CID 781717
(2-oxochromen-7-yl) heptanoate
CID 87647336
(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
CID 7920875
(2-oxochromen-7-yl) 2-(2-methylphenoxy)acetate
CID 7920974
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one
CID 46781076
(2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 8921423
(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
CID 53393978
5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid
CID 175489052
(2-oxochromen-7-yl) (E)-3-methylpent-2-enoate
CID 87532095
(2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate
CID 11772300
(2-oxochromen-7-yl) 3-(4-oxoquinazolin-3-yl)propanoate
CID 16573083

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The IUPAC name of (2-oxochromen-7-yl) 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (CID 168849134) is (2-oxochromen-7-yl) 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.
What is the SMILES notation for (2-oxochromen-7-yl) 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The canonical SMILES for (2-oxochromen-7-yl) 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is CC1(C)OB(c2ccccc2CCC(=O)Oc2ccc3ccc(=O)oc3c2)OC1(C)C.
What is the InChIKey of (2-oxochromen-7-yl) 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The InChIKey is GLYDEPABJCNZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BO6/c1-23(2)24(3,4)31-25(30-23)19-8-6-5-7-16(19)10-13-21(26)28-18-12-9-17-11-14-22(27)29-20(17)15-18/h5-9,11-12,14-15H,10,13H2,1-4H3.
What are the key properties of (2-oxochromen-7-yl) 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
(2-oxochromen-7-yl) 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate has a molecular weight of 420.27 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is sourced from PubChem (CID 168849134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).