[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate

C23H22O5 — CID 8729103

IUPAC[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCC[C@H](C)c1ccc(C(=O)COC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1
InChIInChI=1S/C23H22O5/c1-4-15(3)16-6-8-17(9-7-16)20(25)13-27-23(26)22-12-19(24)18-11-14(2)5-10-21(18)28-22/h5-12,15H,4,13H2,1-3H3/t15-/m0/s1
InChIKeyGHHPZQDSVNDXGG-HNNXBMFYSA-N
MW378.42 g/mol
LogP4.65
Rot. Bonds6

About [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate

[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate (PubChem CID 8729103) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
PubChem CID8729103
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Name[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCC[C@H](C)c1ccc(C(=O)COC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1
InChIInChI=1S/C23H22O5/c1-4-15(3)16-6-8-17(9-7-16)20(25)13-27-23(26)22-12-19(24)18-11-14(2)5-10-21(18)28-22/h5-12,15H,4,13H2,1-3H3/t15-/m0/s1
InChIKeyGHHPZQDSVNDXGG-HNNXBMFYSA-N
XLogP4.65
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729253
[2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729035
[2-(4-ethylphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2689437
(4-carbamoylphenyl)methyl 6-methyl-4-oxochromene-2-carboxylate
CID 27190530
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730398
methyl 6-methyl-4-oxochromene-2-carboxylate
CID 7021690
[2-(ethylcarbamoylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729510
[2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729302
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2435637
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729284
[(2R)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8731026
2-(3,5-dimethylphenoxy)ethyl 6-methyl-4-oxochromene-2-carboxylate
CID 8728614

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate (CID 8729103) is [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate is CC[C@H](C)c1ccc(C(=O)COC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate?
The InChIKey is GHHPZQDSVNDXGG-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22O5/c1-4-15(3)16-6-8-17(9-7-16)20(25)13-27-23(26)22-12-19(24)18-11-14(2)5-10-21(18)28-22/h5-12,15H,4,13H2,1-3H3/t15-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate?
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate has a molecular weight of 378.42 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 8729103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).