(5-phenyl-1,3-oxazol-2-yl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate

C23H21NO6 — CID 7892528

IUPAC(5-phenyl-1,3-oxazol-2-yl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCCO2)OCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C23H21NO6/c25-18(17-7-9-19-20(13-17)28-12-4-11-27-19)8-10-23(26)29-15-22-24-14-21(30-22)16-5-2-1-3-6-16/h1-3,5-7,9,13-14H,4,8,10-12,15H2
InChIKeyLYTDXHGWNFWKJP-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.21
Rot. Bonds7

About (5-phenyl-1,3-oxazol-2-yl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate

(5-phenyl-1,3-oxazol-2-yl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate (PubChem CID 7892528) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is (5-phenyl-1,3-oxazol-2-yl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate.

Molecular Properties

Compound Name(5-phenyl-1,3-oxazol-2-yl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
PubChem CID7892528
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name(5-phenyl-1,3-oxazol-2-yl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCCO2)OCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C23H21NO6/c25-18(17-7-9-19-20(13-17)28-12-4-11-27-19)8-10-23(26)29-15-22-24-14-21(30-22)16-5-2-1-3-6-16/h1-3,5-7,9,13-14H,4,8,10-12,15H2
InChIKeyLYTDXHGWNFWKJP-UHFFFAOYSA-N
XLogP4.21
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

propyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 60644564
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 100818191
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(2R)-oxolan-2-yl]acetate
CID 95141072
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
CID 40680000
(4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 42967085
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 46516392
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
(5-phenyl-1,3-oxazol-2-yl)methyl 3-hydroxybenzoate
CID 7790163
[2-(2-methoxyanilino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892605
(1,3-dioxoisoindol-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 9111775

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate?
The IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate (CID 7892528) is (5-phenyl-1,3-oxazol-2-yl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate.
What is the SMILES notation for (5-phenyl-1,3-oxazol-2-yl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate?
The canonical SMILES for (5-phenyl-1,3-oxazol-2-yl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate is O=C(CCC(=O)c1ccc2c(c1)OCCCO2)OCc1ncc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3-oxazol-2-yl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate?
The InChIKey is LYTDXHGWNFWKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6/c25-18(17-7-9-19-20(13-17)28-12-4-11-27-19)8-10-23(26)29-15-22-24-14-21(30-22)16-5-2-1-3-6-16/h1-3,5-7,9,13-14H,4,8,10-12,15H2.
What are the key properties of (5-phenyl-1,3-oxazol-2-yl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate?
(5-phenyl-1,3-oxazol-2-yl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate has a molecular weight of 407.42 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3-oxazol-2-yl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate is sourced from PubChem (CID 7892528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).