(3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate

C25H22O7 — CID 4312941

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc(OC)c1OC
InChIInChI=1S/C25H22O7/c1-28-20-10-15(11-21(29-2)25(20)30-3)12-22(26)31-14-17-13-23(27)32-19-9-8-16-6-4-5-7-18(16)24(17)19/h4-11,13H,12,14H2,1-3H3
InChIKeyJZPXYIFIJUGGGG-UHFFFAOYSA-N
MW434.44 g/mol
LogP4.26
Rot. Bonds7

About (3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate

(3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 4312941) has the molecular formula C25H22O7 and a molecular weight of 434.44 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID4312941
Molecular FormulaC25H22O7
Molecular Weight434.44 g/mol
Exact Mass434.14
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc(OC)c1OC
InChIInChI=1S/C25H22O7/c1-28-20-10-15(11-21(29-2)25(20)30-3)12-22(26)31-14-17-13-23(27)32-19-9-8-16-6-4-5-7-18(16)24(17)19/h4-11,13H,12,14H2,1-3H3
InChIKeyJZPXYIFIJUGGGG-UHFFFAOYSA-N
XLogP4.26
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-thiophen-3-ylacetate
CID 2550404
1-[(2-methoxyphenoxy)methyl]benzo[f]chromen-3-one
CID 7834384
(3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251817
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
(3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate
CID 5239294
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2482009
(3-oxobenzo[f]chromen-1-yl)methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 31593603
(3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate
CID 2528551
(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 4-acetamidobenzoate
CID 4802726

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate (CID 4312941) is (3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc(OC)c1OC.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is JZPXYIFIJUGGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O7/c1-28-20-10-15(11-21(29-2)25(20)30-3)12-22(26)31-14-17-13-23(27)32-19-9-8-16-6-4-5-7-18(16)24(17)19/h4-11,13H,12,14H2,1-3H3.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate?
(3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 434.44 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 4312941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).