[2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate

C17H20ClNO4 — CID 18099486

IUPAC[2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate
SMILESCCCC(C)NC(=O)COC(=O)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C17H20ClNO4/c1-3-4-11(2)19-16(20)10-23-17(21)13-7-12-8-14(18)5-6-15(12)22-9-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyTWJUUBHGKMKGTQ-UHFFFAOYSA-N
MW337.80 g/mol
LogP2.96
Rot. Bonds6

About [2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate

[2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate (PubChem CID 18099486) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is [2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate
PubChem CID18099486
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name[2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate
SMILESCCCC(C)NC(=O)COC(=O)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C17H20ClNO4/c1-3-4-11(2)19-16(20)10-23-17(21)13-7-12-8-14(18)5-6-15(12)22-9-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyTWJUUBHGKMKGTQ-UHFFFAOYSA-N
XLogP2.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 46641315
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 46641415
[2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate
CID 8742976
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 55443931
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2H-chromene-3-carboxylate
CID 8748961
3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid
CID 43242074
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556650
6-chloro-N-ethoxy-2H-chromene-3-carboxamide
CID 60700765
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 55443748
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 55443891
6-chloro-N-[(2S)-2-hydroxypropyl]-2H-chromene-3-carboxamide
CID 83059499
N-(1-amino-1-oxopropan-2-yl)-6-chloro-2H-chromene-3-carboxamide
CID 47014819

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate?
The IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate (CID 18099486) is [2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate is CCCC(C)NC(=O)COC(=O)C1=Cc2cc(Cl)ccc2OC1.
What is the InChIKey of [2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate?
The InChIKey is TWJUUBHGKMKGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-3-4-11(2)19-16(20)10-23-17(21)13-7-12-8-14(18)5-6-15(12)22-9-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,20).
What are the key properties of [2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate?
[2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate has a molecular weight of 337.80 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate is sourced from PubChem (CID 18099486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).