(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate

C20H17FO5 — CID 8702528

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
SMILESCCc1ccc2c(COC(=O)c3ccc(OC)c(F)c3)cc(=O)oc2c1
InChIInChI=1S/C20H17FO5/c1-3-12-4-6-15-14(10-19(22)26-18(15)8-12)11-25-20(23)13-5-7-17(24-2)16(21)9-13/h4-10H,3,11H2,1-2H3
InChIKeyBWICBIFFEIDPLS-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.86
Rot. Bonds5

About (7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate

(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate (PubChem CID 8702528) has the molecular formula C20H17FO5 and a molecular weight of 356.35 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
PubChem CID8702528
Molecular FormulaC20H17FO5
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
SMILESCCc1ccc2c(COC(=O)c3ccc(OC)c(F)c3)cc(=O)oc2c1
InChIInChI=1S/C20H17FO5/c1-3-12-4-6-15-14(10-19(22)26-18(15)8-12)11-25-20(23)13-5-7-17(24-2)16(21)9-13/h4-10H,3,11H2,1-2H3
InChIKeyBWICBIFFEIDPLS-UHFFFAOYSA-N
XLogP3.86
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
CID 8753682
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702844
(7-ethyl-2-oxochromen-4-yl)methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615722
(7-methoxy-2-oxochromen-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811334
(7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate
CID 7985274
(7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966052
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 18228106
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558646
(7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate
CID 9413628
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014134
(7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate
CID 46692406

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate (CID 8702528) is (7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate is CCc1ccc2c(COC(=O)c3ccc(OC)c(F)c3)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate?
The InChIKey is BWICBIFFEIDPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO5/c1-3-12-4-6-15-14(10-19(22)26-18(15)8-12)11-25-20(23)13-5-7-17(24-2)16(21)9-13/h4-10H,3,11H2,1-2H3.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate?
(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate has a molecular weight of 356.35 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 8702528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).