(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-benzoylphenoxy)acetate

C29H20O6 — CID 3905172

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-benzoylphenoxy)acetate
SMILESO=C(COc1ccc(C(=O)c2ccccc2)cc1)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C29H20O6/c30-26-16-22(28-24-9-5-4-6-19(24)12-15-25(28)35-26)17-34-27(31)18-33-23-13-10-21(11-14-23)29(32)20-7-2-1-3-8-20/h1-16H,17-18H2
InChIKeyNTQIMGDVTKQRKJ-UHFFFAOYSA-N
MW464.47 g/mol
LogP5.30
Rot. Bonds7

About (3-oxobenzo[f]chromen-1-yl)methyl 2-(4-benzoylphenoxy)acetate

(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-benzoylphenoxy)acetate (PubChem CID 3905172) has the molecular formula C29H20O6 and a molecular weight of 464.47 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 2-(4-benzoylphenoxy)acetate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-benzoylphenoxy)acetate
PubChem CID3905172
Molecular FormulaC29H20O6
Molecular Weight464.47 g/mol
Exact Mass464.13
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-benzoylphenoxy)acetate
SMILESO=C(COc1ccc(C(=O)c2ccccc2)cc1)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C29H20O6/c30-26-16-22(28-24-9-5-4-6-19(24)12-15-25(28)35-26)17-34-27(31)18-33-23-13-10-21(11-14-23)29(32)20-7-2-1-3-8-20/h1-16H,17-18H2
InChIKeyNTQIMGDVTKQRKJ-UHFFFAOYSA-N
XLogP5.30
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.47
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate
CID 2495651
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
(3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate
CID 2550404
(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate
CID 3956996
(3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate
CID 2528551
(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate
CID 4802726
(3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 4312941
benzyl 2-(4-benzoylphenoxy)acetate
CID 7839644
(3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate
CID 3497590
(3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506043
(3-oxobenzo[f]chromen-1-yl)methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 31593603

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-(4-benzoylphenoxy)acetate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-(4-benzoylphenoxy)acetate (CID 3905172) is (3-oxobenzo[f]chromen-1-yl)methyl 2-(4-benzoylphenoxy)acetate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 2-(4-benzoylphenoxy)acetate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 2-(4-benzoylphenoxy)acetate is O=C(COc1ccc(C(=O)c2ccccc2)cc1)OCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 2-(4-benzoylphenoxy)acetate?
The InChIKey is NTQIMGDVTKQRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O6/c30-26-16-22(28-24-9-5-4-6-19(24)12-15-25(28)35-26)17-34-27(31)18-33-23-13-10-21(11-14-23)29(32)20-7-2-1-3-8-20/h1-16H,17-18H2.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 2-(4-benzoylphenoxy)acetate?
(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-benzoylphenoxy)acetate has a molecular weight of 464.47 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 2-(4-benzoylphenoxy)acetate is sourced from PubChem (CID 3905172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).