(3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate

C19H14O7 — CID 19929915

IUPAC(3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate
SMILESCOc1cccc2c(OC(=O)c3ccccc3)c(OC(C)=O)c(=O)oc12
InChIInChI=1S/C19H14O7/c1-11(20)24-17-16(26-18(21)12-7-4-3-5-8-12)13-9-6-10-14(23-2)15(13)25-19(17)22/h3-10H,1-2H3
InChIKeyCFYBLMZMSITFIL-UHFFFAOYSA-N
MW354.31 g/mol
LogP2.95
Rot. Bonds4

About (3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate

(3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate (PubChem CID 19929915) has the molecular formula C19H14O7 and a molecular weight of 354.31 g/mol. Its IUPAC name is (3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate.

Molecular Properties

Compound Name(3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate
PubChem CID19929915
Molecular FormulaC19H14O7
Molecular Weight354.31 g/mol
Exact Mass354.07
IUPAC Name(3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate
SMILESCOc1cccc2c(OC(=O)c3ccccc3)c(OC(C)=O)c(=O)oc12
InChIInChI=1S/C19H14O7/c1-11(20)24-17-16(26-18(21)12-7-4-3-5-8-12)13-9-6-10-14(23-2)15(13)25-19(17)22/h3-10H,1-2H3
InChIKeyCFYBLMZMSITFIL-UHFFFAOYSA-N
XLogP2.95
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 52.95
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

(3,8-diacetyloxy-2-oxochromen-4-yl) benzoate
CID 19929557
(4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate
CID 19929720
[3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate
CID 19929068
(3,5-diacetyloxy-2-oxochromen-4-yl) benzoate
CID 19929936
[4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate
CID 19929257
[8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
CID 19929730
[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
(4,8-dihydroxy-2-oxochromen-3-yl) benzoate
CID 54690486
[8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate
CID 19929032
(2-oxophenanthro[9,10-b]pyran-3-yl) benzoate
CID 134911730
[3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate
CID 19929364

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate?
The IUPAC name of (3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate (CID 19929915) is (3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate.
What is the SMILES notation for (3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate?
The canonical SMILES for (3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate is COc1cccc2c(OC(=O)c3ccccc3)c(OC(C)=O)c(=O)oc12.
What is the InChIKey of (3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate?
The InChIKey is CFYBLMZMSITFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O7/c1-11(20)24-17-16(26-18(21)12-7-4-3-5-8-12)13-9-6-10-14(23-2)15(13)25-19(17)22/h3-10H,1-2H3.
What are the key properties of (3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate?
(3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate has a molecular weight of 354.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate is sourced from PubChem (CID 19929915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).