[2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate

C19H20ClNO5 — CID 8541005

IUPAC[2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
SMILESO=C(OCC(=O)N1CCCCCCC1)c1cc(=O)c2cc(Cl)ccc2o1
InChIInChI=1S/C19H20ClNO5/c20-13-6-7-16-14(10-13)15(22)11-17(26-16)19(24)25-12-18(23)21-8-4-2-1-3-5-9-21/h6-7,10-11H,1-5,8-9,12H2
InChIKeyFKBSZOCQGOTKAK-UHFFFAOYSA-N
MW377.82 g/mol
LogP3.40
Rot. Bonds3

About [2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate

[2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate (PubChem CID 8541005) has the molecular formula C19H20ClNO5 and a molecular weight of 377.82 g/mol. Its IUPAC name is [2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
PubChem CID8541005
Molecular FormulaC19H20ClNO5
Molecular Weight377.82 g/mol
Exact Mass377.10
IUPAC Name[2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
SMILESO=C(OCC(=O)N1CCCCCCC1)c1cc(=O)c2cc(Cl)ccc2o1
InChIInChI=1S/C19H20ClNO5/c20-13-6-7-16-14(10-13)15(22)11-17(26-16)19(24)25-12-18(23)21-8-4-2-1-3-5-9-21/h6-7,10-11H,1-5,8-9,12H2
InChIKeyFKBSZOCQGOTKAK-UHFFFAOYSA-N
XLogP3.40
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2433745
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877271
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 9477620
[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 23791825
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877018
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8876751
(2-morpholin-4-yl-2-oxoethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554196
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8876830
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877430
6-chloro-2-[(3R)-3-methylpiperidine-1-carbonyl]chromen-4-one
CID 29201274
[2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8541109
(2-oxo-2-piperidin-1-ylethyl) 2-(4-chlorophenyl)acetate
CID 23738201

Frequently Asked Questions

What is the IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate?
The IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate (CID 8541005) is [2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate?
The canonical SMILES for [2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate is O=C(OCC(=O)N1CCCCCCC1)c1cc(=O)c2cc(Cl)ccc2o1.
What is the InChIKey of [2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate?
The InChIKey is FKBSZOCQGOTKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5/c20-13-6-7-16-14(10-13)15(22)11-17(26-16)19(24)25-12-18(23)21-8-4-2-1-3-5-9-21/h6-7,10-11H,1-5,8-9,12H2.
What are the key properties of [2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate?
[2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate has a molecular weight of 377.82 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate is sourced from PubChem (CID 8541005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).