N-[(2S)-2-ethylhexyl]-1-oxoisochromene-3-carboxamide

C18H23NO3 — CID 7045420

IUPACN-[(2S)-2-ethylhexyl]-1-oxoisochromene-3-carboxamide
SMILESCCCC[C@H](CC)CNC(=O)c1cc2ccccc2c(=O)o1
InChIInChI=1S/C18H23NO3/c1-3-5-8-13(4-2)12-19-17(20)16-11-14-9-6-7-10-15(14)18(21)22-16/h6-7,9-11,13H,3-5,8,12H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyUFMKOVATKIVMRP-ZDUSSCGKSA-N
MW301.39 g/mol
LogP3.74
Rot. Bonds7

About N-[(2S)-2-ethylhexyl]-1-oxoisochromene-3-carboxamide

N-[(2S)-2-ethylhexyl]-1-oxoisochromene-3-carboxamide (PubChem CID 7045420) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[(2S)-2-ethylhexyl]-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-ethylhexyl]-1-oxoisochromene-3-carboxamide
PubChem CID7045420
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC NameN-[(2S)-2-ethylhexyl]-1-oxoisochromene-3-carboxamide
SMILESCCCC[C@H](CC)CNC(=O)c1cc2ccccc2c(=O)o1
InChIInChI=1S/C18H23NO3/c1-3-5-8-13(4-2)12-19-17(20)16-11-14-9-6-7-10-15(14)18(21)22-16/h6-7,9-11,13H,3-5,8,12H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyUFMKOVATKIVMRP-ZDUSSCGKSA-N
XLogP3.74
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-ethoxy-N-[(2R)-2-ethylhexyl]naphthalene-1-carboxamide
CID 9497344
N,N-di(butan-2-yl)-1-oxoisochromene-3-carboxamide
CID 122157408
N-(2-ethylhexyl)-2-hydroxybenzamide
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N-(2-ethylhexyl)-4-oxo-1H-quinoline-3-carboxamide
CID 86983437
[2-[[(2R)-2-ethylhexyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080327
2-bromo-N-[(2S)-2-ethylhexyl]benzamide
CID 2287218
N-(2-ethylhexyl)-2-(methylamino)benzamide
CID 61377678
N-[2-(2-hydroxyethyl)-4-methylpentyl]-1-benzofuran-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-ethylhexyl]-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-[(2S)-2-ethylhexyl]-1-oxoisochromene-3-carboxamide (CID 7045420) is N-[(2S)-2-ethylhexyl]-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-ethylhexyl]-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-[(2S)-2-ethylhexyl]-1-oxoisochromene-3-carboxamide is CCCC[C@H](CC)CNC(=O)c1cc2ccccc2c(=O)o1.
What is the InChIKey of N-[(2S)-2-ethylhexyl]-1-oxoisochromene-3-carboxamide?
The InChIKey is UFMKOVATKIVMRP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-5-8-13(4-2)12-19-17(20)16-11-14-9-6-7-10-15(14)18(21)22-16/h6-7,9-11,13H,3-5,8,12H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of N-[(2S)-2-ethylhexyl]-1-oxoisochromene-3-carboxamide?
N-[(2S)-2-ethylhexyl]-1-oxoisochromene-3-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-ethylhexyl]-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 7045420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).