(3-benzoyloxy-2-oxo-5-propan-2-yloxychromen-4-yl) benzoate

C26H20O7 — CID 19929192

IUPAC(3-benzoyloxy-2-oxo-5-propan-2-yloxychromen-4-yl) benzoate
SMILESCC(C)Oc1cccc2oc(=O)c(OC(=O)c3ccccc3)c(OC(=O)c3ccccc3)c12
InChIInChI=1S/C26H20O7/c1-16(2)30-19-14-9-15-20-21(19)22(32-24(27)17-10-5-3-6-11-17)23(26(29)31-20)33-25(28)18-12-7-4-8-13-18/h3-16H,1-2H3
InChIKeyHOFGTYKSGLIFKA-UHFFFAOYSA-N
MW444.44 g/mol
LogP5.02
Rot. Bonds6

About (3-benzoyloxy-2-oxo-5-propan-2-yloxychromen-4-yl) benzoate

(3-benzoyloxy-2-oxo-5-propan-2-yloxychromen-4-yl) benzoate (PubChem CID 19929192) has the molecular formula C26H20O7 and a molecular weight of 444.44 g/mol. Its IUPAC name is (3-benzoyloxy-2-oxo-5-propan-2-yloxychromen-4-yl) benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-2-oxo-5-propan-2-yloxychromen-4-yl) benzoate
PubChem CID19929192
Molecular FormulaC26H20O7
Molecular Weight444.44 g/mol
Exact Mass444.12
IUPAC Name(3-benzoyloxy-2-oxo-5-propan-2-yloxychromen-4-yl) benzoate
SMILESCC(C)Oc1cccc2oc(=O)c(OC(=O)c3ccccc3)c(OC(=O)c3ccccc3)c12
InChIInChI=1S/C26H20O7/c1-16(2)30-19-14-9-15-20-21(19)22(32-24(27)17-10-5-3-6-11-17)23(26(29)31-20)33-25(28)18-12-7-4-8-13-18/h3-16H,1-2H3
InChIKeyHOFGTYKSGLIFKA-UHFFFAOYSA-N
XLogP5.02
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-3,5-di(propan-2-yloxy)chromen-4-yl] benzoate
CID 19928818
(3,5-diacetyloxy-2-oxochromen-4-yl) benzoate
CID 19929936
(4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate
CID 19929720
[3-acetyloxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate
CID 19928808
[4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate
CID 19929006
(3,8-diacetyloxy-2-oxochromen-4-yl) benzoate
CID 19929557
(5-hydroxy-2-oxo-4-propan-2-yloxychromen-3-yl) acetate
CID 19930143
[3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate
CID 19929068
[3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
CID 19928955
(3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate
CID 19929915
(2-oxochromen-4-yl) 4-propan-2-yloxybenzoate
CID 888914
(7-decoxy-2-oxo-3-propan-2-yloxychromen-4-yl) benzoate
CID 19929041

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-2-oxo-5-propan-2-yloxychromen-4-yl) benzoate?
The IUPAC name of (3-benzoyloxy-2-oxo-5-propan-2-yloxychromen-4-yl) benzoate (CID 19929192) is (3-benzoyloxy-2-oxo-5-propan-2-yloxychromen-4-yl) benzoate.
What is the SMILES notation for (3-benzoyloxy-2-oxo-5-propan-2-yloxychromen-4-yl) benzoate?
The canonical SMILES for (3-benzoyloxy-2-oxo-5-propan-2-yloxychromen-4-yl) benzoate is CC(C)Oc1cccc2oc(=O)c(OC(=O)c3ccccc3)c(OC(=O)c3ccccc3)c12.
What is the InChIKey of (3-benzoyloxy-2-oxo-5-propan-2-yloxychromen-4-yl) benzoate?
The InChIKey is HOFGTYKSGLIFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O7/c1-16(2)30-19-14-9-15-20-21(19)22(32-24(27)17-10-5-3-6-11-17)23(26(29)31-20)33-25(28)18-12-7-4-8-13-18/h3-16H,1-2H3.
What are the key properties of (3-benzoyloxy-2-oxo-5-propan-2-yloxychromen-4-yl) benzoate?
(3-benzoyloxy-2-oxo-5-propan-2-yloxychromen-4-yl) benzoate has a molecular weight of 444.44 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-2-oxo-5-propan-2-yloxychromen-4-yl) benzoate is sourced from PubChem (CID 19929192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).