methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate

C22H16O5 — CID 2495651

IUPACmethyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2cc(=O)oc3ccc4ccccc4c23)cc1
InChIInChI=1S/C22H16O5/c1-25-22(24)15-6-9-17(10-7-15)26-13-16-12-20(23)27-19-11-8-14-4-2-3-5-18(14)21(16)19/h2-12H,13H2,1H3
InChIKeyUYRSJWCVJPPGSD-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.31
Rot. Bonds4

About methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate

methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate (PubChem CID 2495651) has the molecular formula C22H16O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate
PubChem CID2495651
Molecular FormulaC22H16O5
Molecular Weight360.37 g/mol
Exact Mass360.10
IUPAC Namemethyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2cc(=O)oc3ccc4ccccc4c23)cc1
InChIInChI=1S/C22H16O5/c1-25-22(24)15-6-9-17(10-7-15)26-13-16-12-20(23)27-19-11-8-14-4-2-3-5-18(14)21(16)19/h2-12H,13H2,1H3
InChIKeyUYRSJWCVJPPGSD-UHFFFAOYSA-N
XLogP4.31
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(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 4-acetamidobenzoate
CID 4802726
(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-benzoylphenoxy)acetate
CID 3905172
1-[(2-methoxyphenoxy)methyl]benzo[f]chromen-3-one
CID 7834384
4-[4-[(3-oxobenzo[f]chromen-1-yl)methoxy]phenyl]benzonitrile
CID 7670488
(3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate
CID 5239294
(3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 7808243
(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate
CID 3956996
1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one
CID 7473403
(3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate
CID 2528551
(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630197

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate?
The IUPAC name of methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate (CID 2495651) is methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate.
What is the SMILES notation for methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate?
The canonical SMILES for methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate is COC(=O)c1ccc(OCc2cc(=O)oc3ccc4ccccc4c23)cc1.
What is the InChIKey of methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate?
The InChIKey is UYRSJWCVJPPGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O5/c1-25-22(24)15-6-9-17(10-7-15)26-13-16-12-20(23)27-19-11-8-14-4-2-3-5-18(14)21(16)19/h2-12H,13H2,1H3.
What are the key properties of methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate?
methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate has a molecular weight of 360.37 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate is sourced from PubChem (CID 2495651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).