(4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate

C20H15FO4 — CID 7917069

IUPAC(4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCc1cc(=O)oc2c(C)c(OC(=O)/C=C/c3ccc(F)cc3)ccc12
InChIInChI=1S/C20H15FO4/c1-12-11-19(23)25-20-13(2)17(9-8-16(12)20)24-18(22)10-5-14-3-6-15(21)7-4-14/h3-11H,1-2H3/b10-5+
InChIKeyGBKZWTZQMYVGOC-BJMVGYQFSA-N
MW338.33 g/mol
LogP4.17
Rot. Bonds3

About (4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate

(4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 7917069) has the molecular formula C20H15FO4 and a molecular weight of 338.33 g/mol. Its IUPAC name is (4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID7917069
Molecular FormulaC20H15FO4
Molecular Weight338.33 g/mol
Exact Mass338.10
IUPAC Name(4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCc1cc(=O)oc2c(C)c(OC(=O)/C=C/c3ccc(F)cc3)ccc12
InChIInChI=1S/C20H15FO4/c1-12-11-19(23)25-20-13(2)17(9-8-16(12)20)24-18(22)10-5-14-3-6-15(21)7-4-14/h3-11H,1-2H3/b10-5+
InChIKeyGBKZWTZQMYVGOC-BJMVGYQFSA-N
XLogP4.17
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate
CID 4071237
(2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6232920
(2,4-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6128285
(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 19172540
(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate
CID 4285368
(4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 25096975
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3365657
(4,8-dimethyl-2-oxochromen-7-yl) dihydrogen phosphate
CID 56839646
4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one
CID 4914824
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 4532274
(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate
CID 7917022
(4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 8781718

Frequently Asked Questions

What is the IUPAC name of (4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of (4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate (CID 7917069) is (4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for (4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate is Cc1cc(=O)oc2c(C)c(OC(=O)/C=C/c3ccc(F)cc3)ccc12.
What is the InChIKey of (4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is GBKZWTZQMYVGOC-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H15FO4/c1-12-11-19(23)25-20-13(2)17(9-8-16(12)20)24-18(22)10-5-14-3-6-15(21)7-4-14/h3-11H,1-2H3/b10-5+.
What are the key properties of (4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate?
(4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 338.33 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7917069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).