(2-formyl-1-oxobenzo[f]chromen-9-yl) acetate

C16H10O5 — CID 13051038

IUPAC(2-formyl-1-oxobenzo[f]chromen-9-yl) acetate
SMILESCC(=O)Oc1ccc2ccc3occ(C=O)c(=O)c3c2c1
InChIInChI=1S/C16H10O5/c1-9(18)21-12-4-2-10-3-5-14-15(13(10)6-12)16(19)11(7-17)8-20-14/h2-8H,1H3
InChIKeySLVSQXFRNDBDKO-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.68
Rot. Bonds2

About (2-formyl-1-oxobenzo[f]chromen-9-yl) acetate

(2-formyl-1-oxobenzo[f]chromen-9-yl) acetate (PubChem CID 13051038) has the molecular formula C16H10O5 and a molecular weight of 282.25 g/mol. Its IUPAC name is (2-formyl-1-oxobenzo[f]chromen-9-yl) acetate.

Molecular Properties

Compound Name(2-formyl-1-oxobenzo[f]chromen-9-yl) acetate
PubChem CID13051038
Molecular FormulaC16H10O5
Molecular Weight282.25 g/mol
Exact Mass282.05
IUPAC Name(2-formyl-1-oxobenzo[f]chromen-9-yl) acetate
SMILESCC(=O)Oc1ccc2ccc3occ(C=O)c(=O)c3c2c1
InChIInChI=1S/C16H10O5/c1-9(18)21-12-4-2-10-3-5-14-15(13(10)6-12)16(19)11(7-17)8-20-14/h2-8H,1H3
InChIKeySLVSQXFRNDBDKO-UHFFFAOYSA-N
XLogP2.68
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(12-oxobenzo[a]xanthen-10-yl) acetate
CID 135193706
(3-acetyloxy-1-benzofuran-6-yl) acetate
CID 3787261
[3-(chloromethyl)-1-benzofuran-6-yl] acetate
CID 59577463
(4-oxochromen-6-yl) acetate
CID 119082318
5-methoxy-1-benzofuran-3-carbaldehyde
CID 25131833
(4-formyl-2-oxo-1H-quinolin-7-yl) acetate
CID 12062161
(4-oxochromen-7-yl) acetate
CID 20979816
(3-formyl-2H-indazol-5-yl) acetate
CID 86682047
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
acetic acid;(4-formyl-3-hydroxyphenyl) acetate
CID 87581863
5-acetyloxy-2-formylbenzoic acid
CID 23035901
(6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate
CID 71397936

Frequently Asked Questions

What is the IUPAC name of (2-formyl-1-oxobenzo[f]chromen-9-yl) acetate?
The IUPAC name of (2-formyl-1-oxobenzo[f]chromen-9-yl) acetate (CID 13051038) is (2-formyl-1-oxobenzo[f]chromen-9-yl) acetate.
What is the SMILES notation for (2-formyl-1-oxobenzo[f]chromen-9-yl) acetate?
The canonical SMILES for (2-formyl-1-oxobenzo[f]chromen-9-yl) acetate is CC(=O)Oc1ccc2ccc3occ(C=O)c(=O)c3c2c1.
What is the InChIKey of (2-formyl-1-oxobenzo[f]chromen-9-yl) acetate?
The InChIKey is SLVSQXFRNDBDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O5/c1-9(18)21-12-4-2-10-3-5-14-15(13(10)6-12)16(19)11(7-17)8-20-14/h2-8H,1H3.
What are the key properties of (2-formyl-1-oxobenzo[f]chromen-9-yl) acetate?
(2-formyl-1-oxobenzo[f]chromen-9-yl) acetate has a molecular weight of 282.25 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-1-oxobenzo[f]chromen-9-yl) acetate is sourced from PubChem (CID 13051038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).