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

C23H18O4 — CID 4985700

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1
InChIInChI=1S/C23H18O4/c1-2-15-7-9-17(10-8-15)23(25)26-14-18-13-21(24)27-20-12-11-16-5-3-4-6-19(16)22(18)20/h3-13H,2,14H2,1H3
InChIKeyIQXNBFZOMDRFCU-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.87
Rot. Bonds4

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

(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate (PubChem CID 4985700) has the molecular formula C23H18O4 and a molecular weight of 358.39 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
PubChem CID4985700
Molecular FormulaC23H18O4
Molecular Weight358.39 g/mol
Exact Mass358.12
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1
InChIInChI=1S/C23H18O4/c1-2-15-7-9-17(10-8-15)23(25)26-14-18-13-21(24)27-20-12-11-16-5-3-4-6-19(16)22(18)20/h3-13H,2,14H2,1H3
InChIKeyIQXNBFZOMDRFCU-UHFFFAOYSA-N
XLogP4.87
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.87
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

(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate
CID 4802726
(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate
CID 3956996
(3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate
CID 5239294
methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate
CID 2495651
(3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate
CID 2528551
(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630197
(3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 7808243
(3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2116758
(3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954620
(3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate
CID 7722908
(3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate
CID 2550404

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate (CID 4985700) is (3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate is CCc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate?
The InChIKey is IQXNBFZOMDRFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4/c1-2-15-7-9-17(10-8-15)23(25)26-14-18-13-21(24)27-20-12-11-16-5-3-4-6-19(16)22(18)20/h3-13H,2,14H2,1H3.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate?
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate has a molecular weight of 358.39 g/mol, XLogP of 4.87, 4 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-ethylbenzoate is sourced from PubChem (CID 4985700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).