(7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate

C18H15NO4 — CID 9413628

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate
SMILESCCc1ccc2c(COC(=O)c3cccnc3)cc(=O)oc2c1
InChIInChI=1S/C18H15NO4/c1-2-12-5-6-15-14(9-17(20)23-16(15)8-12)11-22-18(21)13-4-3-7-19-10-13/h3-10H,2,11H2,1H3
InChIKeyGRPWBESSBYAZTI-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.11
Rot. Bonds4

About (7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate

(7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate (PubChem CID 9413628) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate
PubChem CID9413628
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate
SMILESCCc1ccc2c(COC(=O)c3cccnc3)cc(=O)oc2c1
InChIInChI=1S/C18H15NO4/c1-2-12-5-6-15-14(9-17(20)23-16(15)8-12)11-22-18(21)13-4-3-7-19-10-13/h3-10H,2,11H2,1H3
InChIKeyGRPWBESSBYAZTI-UHFFFAOYSA-N
XLogP3.11
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.11
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 3-(difluoromethoxy)benzoate
CID 7985274
(7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate
CID 46692406
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014134
(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate
CID 8791114
(7-ethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 4789903
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702528
(7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate
CID 11926980
(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
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7803829

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate (CID 9413628) is (7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate is CCc1ccc2c(COC(=O)c3cccnc3)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate?
The InChIKey is GRPWBESSBYAZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-2-12-5-6-15-14(9-17(20)23-16(15)8-12)11-22-18(21)13-4-3-7-19-10-13/h3-10H,2,11H2,1H3.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate?
(7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 3.11, 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 pyridine-3-carboxylate is sourced from PubChem (CID 9413628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).