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

C22H16O4 — CID 2628394

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1
InChIInChI=1S/C22H16O4/c1-14-6-8-16(9-7-14)22(24)25-13-17-12-20(23)26-19-11-10-15-4-2-3-5-18(15)21(17)19/h2-12H,13H2,1H3
InChIKeyOPQOIMWOOQUPRB-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.61
Rot. Bonds3

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

(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate (PubChem CID 2628394) has the molecular formula C22H16O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
PubChem CID2628394
Molecular FormulaC22H16O4
Molecular Weight344.37 g/mol
Exact Mass344.10
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1
InChIInChI=1S/C22H16O4/c1-14-6-8-16(9-7-14)22(24)25-13-17-12-20(23)26-19-11-10-15-4-2-3-5-18(15)21(17)19/h2-12H,13H2,1H3
InChIKeyOPQOIMWOOQUPRB-UHFFFAOYSA-N
XLogP4.61
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate
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(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate
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(3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 7808243
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CID 7954620
(3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate
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(3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2116758
(3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
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CID 3918011

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate (CID 2628394) is (3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate is Cc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate?
The InChIKey is OPQOIMWOOQUPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O4/c1-14-6-8-16(9-7-14)22(24)25-13-17-12-20(23)26-19-11-10-15-4-2-3-5-18(15)21(17)19/h2-12H,13H2,1H3.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate?
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate has a molecular weight of 344.37 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate is sourced from PubChem (CID 2628394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).