[2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate

C17H18ClNO5 — CID 8541109

IUPAC[2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate
SMILESCCCCCNC(=O)COC(=O)c1cc(=O)c2cc(Cl)ccc2o1
InChIInChI=1S/C17H18ClNO5/c1-2-3-4-7-19-16(21)10-23-17(22)15-9-13(20)12-8-11(18)5-6-14(12)24-15/h5-6,8-9H,2-4,7,10H2,1H3,(H,19,21)
InChIKeyYLAHMFSSCYFMCC-UHFFFAOYSA-N
MW351.79 g/mol
LogP2.91
Rot. Bonds7

About [2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate

[2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate (PubChem CID 8541109) has the molecular formula C17H18ClNO5 and a molecular weight of 351.79 g/mol. Its IUPAC name is [2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate
PubChem CID8541109
Molecular FormulaC17H18ClNO5
Molecular Weight351.79 g/mol
Exact Mass351.09
IUPAC Name[2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate
SMILESCCCCCNC(=O)COC(=O)c1cc(=O)c2cc(Cl)ccc2o1
InChIInChI=1S/C17H18ClNO5/c1-2-3-4-7-19-16(21)10-23-17(22)15-9-13(20)12-8-11(18)5-6-14(12)24-15/h5-6,8-9H,2-4,7,10H2,1H3,(H,19,21)
InChIKeyYLAHMFSSCYFMCC-UHFFFAOYSA-N
XLogP2.91
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729302
[2-(2,5-dimethylanilino)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8876580
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728915
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877430
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310224
2-(3,5-dimethylphenoxy)ethyl 6-chloro-4-oxochromene-2-carboxylate
CID 8876387
[2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8541005
[2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864446
[2-[[(2R)-2-ethylhexyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080327
[2-(ethylcarbamoylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729510
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877631
[2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate
CID 55401451

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate?
The IUPAC name of [2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate (CID 8541109) is [2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate is CCCCCNC(=O)COC(=O)c1cc(=O)c2cc(Cl)ccc2o1.
What is the InChIKey of [2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate?
The InChIKey is YLAHMFSSCYFMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO5/c1-2-3-4-7-19-16(21)10-23-17(22)15-9-13(20)12-8-11(18)5-6-14(12)24-15/h5-6,8-9H,2-4,7,10H2,1H3,(H,19,21).
What are the key properties of [2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate?
[2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate has a molecular weight of 351.79 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate is sourced from PubChem (CID 8541109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).