(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate

C22H19FO6 — CID 7967646

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCCc1cc2c(COC(=O)CCC(=O)c3ccc(F)cc3)cc(=O)oc2cc1O
InChIInChI=1S/C22H19FO6/c1-2-13-9-17-15(10-22(27)29-20(17)11-19(13)25)12-28-21(26)8-7-18(24)14-3-5-16(23)6-4-14/h3-6,9-11,25H,2,7-8,12H2,1H3
InChIKeyVHAUJVZFIUTZSX-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.91
Rot. Bonds7

About (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 7967646) has the molecular formula C22H19FO6 and a molecular weight of 398.39 g/mol. Its IUPAC name is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID7967646
Molecular FormulaC22H19FO6
Molecular Weight398.39 g/mol
Exact Mass398.12
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCCc1cc2c(COC(=O)CCC(=O)c3ccc(F)cc3)cc(=O)oc2cc1O
InChIInChI=1S/C22H19FO6/c1-2-13-9-17-15(10-22(27)29-20(17)11-19(13)25)12-28-21(26)8-7-18(24)14-3-5-16(23)6-4-14/h3-6,9-11,25H,2,7-8,12H2,1H3
InChIKeyVHAUJVZFIUTZSX-UHFFFAOYSA-N
XLogP3.91
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663877
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
CID 8579219
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 7982065
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 8011779
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-acetamidophenyl)acetate
CID 8611432
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate
CID 8528731
(7-methoxy-2-oxochromen-4-yl)methyl 4-oxo-4-(4-propylphenyl)butanoate
CID 7265351
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765481
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate
CID 8791315
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940007
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8813123
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate
CID 7806600

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate (CID 7967646) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate is CCc1cc2c(COC(=O)CCC(=O)c3ccc(F)cc3)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is VHAUJVZFIUTZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO6/c1-2-13-9-17-15(10-22(27)29-20(17)11-19(13)25)12-28-21(26)8-7-18(24)14-3-5-16(23)6-4-14/h3-6,9-11,25H,2,7-8,12H2,1H3.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 398.39 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 7967646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).