[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate

C19H21NO5 — CID 2356129

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCN(C(=O)COC(=O)c1cc2ccccc2oc1=O)C1CCCCC1
InChIInChI=1S/C19H21NO5/c1-20(14-8-3-2-4-9-14)17(21)12-24-18(22)15-11-13-7-5-6-10-16(13)25-19(15)23/h5-7,10-11,14H,2-4,8-9,12H2,1H3
InChIKeyTUAAXLXLIKULST-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.74
Rot. Bonds4

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 2356129) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID2356129
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCN(C(=O)COC(=O)c1cc2ccccc2oc1=O)C1CCCCC1
InChIInChI=1S/C19H21NO5/c1-20(14-8-3-2-4-9-14)17(21)12-24-18(22)15-11-13-7-5-6-10-16(13)25-19(15)23/h5-7,10-11,14H,2-4,8-9,12H2,1H3
InChIKeyTUAAXLXLIKULST-UHFFFAOYSA-N
XLogP2.74
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 2356129) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate is CN(C(=O)COC(=O)c1cc2ccccc2oc1=O)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is TUAAXLXLIKULST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-20(14-8-3-2-4-9-14)17(21)12-24-18(22)15-11-13-7-5-6-10-16(13)25-19(15)23/h5-7,10-11,14H,2-4,8-9,12H2,1H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 2356129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).