(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

C25H20O6 — CID 2482009

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)c1
InChIInChI=1S/C25H20O6/c1-28-19-9-11-21(29-2)17(13-19)8-12-23(26)30-15-18-14-24(27)31-22-10-7-16-5-3-4-6-20(16)25(18)22/h3-14H,15H2,1-2H3/b12-8+
InChIKeyIOPVYDYTRLWZPX-XYOKQWHBSA-N
MW416.43 g/mol
LogP4.72
Rot. Bonds6

About (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 2482009) has the molecular formula C25H20O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID2482009
Molecular FormulaC25H20O6
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)c1
InChIInChI=1S/C25H20O6/c1-28-19-9-11-21(29-2)17(13-19)8-12-23(26)30-15-18-14-24(27)31-22-10-7-16-5-3-4-6-20(16)25(18)22/h3-14H,15H2,1-2H3/b12-8+
InChIKeyIOPVYDYTRLWZPX-XYOKQWHBSA-N
XLogP4.72
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737481
(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 55506352
(3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 4312941
(5-fluoro-2-methoxyphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949466
(2-methoxy-5-methylphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7604112
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604480
1-[(2-methoxyphenoxy)methyl]benzo[f]chromen-3-one
CID 7834384
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3991487
(3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate
CID 5239294
1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one
CID 7473403
4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]benzo[h]chromen-2-one
CID 155523051
(4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 1181224

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 2482009) is (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(/C=C/C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)c1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is IOPVYDYTRLWZPX-XYOKQWHBSA-N. The full InChI is InChI=1S/C25H20O6/c1-28-19-9-11-21(29-2)17(13-19)8-12-23(26)30-15-18-14-24(27)31-22-10-7-16-5-3-4-6-20(16)25(18)22/h3-14H,15H2,1-2H3/b12-8+.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 416.43 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2482009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).