[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate

C22H21NO5 — CID 2435637

IUPAC[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1
InChIInChI=1S/C22H21NO5/c1-3-14(2)15-8-10-16(11-9-15)23-21(25)13-27-22(26)20-12-18(24)17-6-4-5-7-19(17)28-20/h4-12,14H,3,13H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyGFPOJEDWUOLGNL-AWEZNQCLSA-N
MW379.41 g/mol
LogP4.10
Rot. Bonds6

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate (PubChem CID 2435637) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
PubChem CID2435637
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1
InChIInChI=1S/C22H21NO5/c1-3-14(2)15-8-10-16(11-9-15)23-21(25)13-27-22(26)20-12-18(24)17-6-4-5-7-19(17)28-20/h4-12,14H,3,13H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyGFPOJEDWUOLGNL-AWEZNQCLSA-N
XLogP4.10
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2432321
[2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 3608842
[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 42969814
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-benzofuran-2-carboxylate
CID 7193975
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7785327
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 7968387
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2590864
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2379895
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2479149
[2-[[(2R)-2-ethylhexyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080327
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-oxochromene-2-carboxylate
CID 7968490
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949966

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate (CID 2435637) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate is CC[C@H](C)c1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
The InChIKey is GFPOJEDWUOLGNL-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21NO5/c1-3-14(2)15-8-10-16(11-9-15)23-21(25)13-27-22(26)20-12-18(24)17-6-4-5-7-19(17)28-20/h4-12,14H,3,13H2,1-2H3,(H,23,25)/t14-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 2435637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).