[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C22H24O6 — CID 7645695

IUPAC[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCC[C@@H](C)c1ccc(C(=O)COC(=O)c2cc(OC)c3c(c2)OCCO3)cc1
InChIInChI=1S/C22H24O6/c1-4-14(2)15-5-7-16(8-6-15)18(23)13-28-22(24)17-11-19(25-3)21-20(12-17)26-9-10-27-21/h5-8,11-12,14H,4,9-10,13H2,1-3H3/t14-/m1/s1
InChIKeyKDGLUCNWDNGBLK-CQSZACIVSA-N
MW384.43 g/mol
LogP4.02
Rot. Bonds7

About [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 7645695) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID7645695
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCC[C@@H](C)c1ccc(C(=O)COC(=O)c2cc(OC)c3c(c2)OCCO3)cc1
InChIInChI=1S/C22H24O6/c1-4-14(2)15-5-7-16(8-6-15)18(23)13-28-22(24)17-11-19(25-3)21-20(12-17)26-9-10-27-21/h5-8,11-12,14H,4,9-10,13H2,1-3H3/t14-/m1/s1
InChIKeyKDGLUCNWDNGBLK-CQSZACIVSA-N
XLogP4.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7645790
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066999
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782310
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066844
[2-oxo-2-(propylamino)ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067051
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7646335
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782288
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067158
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7646064
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067138
2-[butan-2-yl-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]acetic acid
CID 119954487
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 27561308

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 7645695) is [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is CC[C@@H](C)c1ccc(C(=O)COC(=O)c2cc(OC)c3c(c2)OCCO3)cc1.
What is the InChIKey of [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is KDGLUCNWDNGBLK-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24O6/c1-4-14(2)15-5-7-16(8-6-15)18(23)13-28-22(24)17-11-19(25-3)21-20(12-17)26-9-10-27-21/h5-8,11-12,14H,4,9-10,13H2,1-3H3/t14-/m1/s1.
What are the key properties of [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 7645695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).