(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate

C17H13BrO5 — CID 8014134

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
SMILESCCc1ccc2c(COC(=O)c3ccc(Br)o3)cc(=O)oc2c1
InChIInChI=1S/C17H13BrO5/c1-2-10-3-4-12-11(8-16(19)23-14(12)7-10)9-21-17(20)13-5-6-15(18)22-13/h3-8H,2,9H2,1H3
InChIKeyJVJNNBJAAAGCAA-UHFFFAOYSA-N
MW377.19 g/mol
LogP4.07
Rot. Bonds4

About (7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate

(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate (PubChem CID 8014134) has the molecular formula C17H13BrO5 and a molecular weight of 377.19 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
PubChem CID8014134
Molecular FormulaC17H13BrO5
Molecular Weight377.19 g/mol
Exact Mass375.99
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
SMILESCCc1ccc2c(COC(=O)c3ccc(Br)o3)cc(=O)oc2c1
InChIInChI=1S/C17H13BrO5/c1-2-10-3-4-12-11(8-16(19)23-14(12)7-10)9-21-17(20)13-5-6-15(18)22-13/h3-8H,2,9H2,1H3
InChIKeyJVJNNBJAAAGCAA-UHFFFAOYSA-N
XLogP4.07
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 54.07
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

(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014150
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 4574680
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878180
(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
CID 8753682
(7-ethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 4789903
(7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate
CID 9413628
(7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate
CID 11926980
(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate
CID 8791114
(7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate
CID 7867041
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 8911848
(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702528

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate (CID 8014134) is (7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate is CCc1ccc2c(COC(=O)c3ccc(Br)o3)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate?
The InChIKey is JVJNNBJAAAGCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO5/c1-2-10-3-4-12-11(8-16(19)23-14(12)7-10)9-21-17(20)13-5-6-15(18)22-13/h3-8H,2,9H2,1H3.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate?
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate has a molecular weight of 377.19 g/mol, XLogP of 4.07, 4 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 5-bromofuran-2-carboxylate is sourced from PubChem (CID 8014134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).