[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate

C22H21NO6 — CID 7724299

IUPAC[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H21NO6/c1-15(24)17-5-2-3-6-18(17)23-21(25)14-29-22(26)10-8-16-7-9-19-20(13-16)28-12-4-11-27-19/h2-3,5-10,13H,4,11-12,14H2,1H3,(H,23,25)/b10-8+
InChIKeyBVTPFTUDIGKUBN-CSKARUKUSA-N
MW395.41 g/mol
LogP3.25
Rot. Bonds6

About [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate

[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate (PubChem CID 7724299) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
PubChem CID7724299
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H21NO6/c1-15(24)17-5-2-3-6-18(17)23-21(25)14-29-22(26)10-8-16-7-9-19-20(13-16)28-12-4-11-27-19/h2-3,5-10,13H,4,11-12,14H2,1H3,(H,23,25)/b10-8+
InChIKeyBVTPFTUDIGKUBN-CSKARUKUSA-N
XLogP3.25
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724877
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724325
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723854
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723917
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2342841
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2406006
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882686
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724963
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556695
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623763
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7725168
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2518994

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate (CID 7724299) is [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate is CC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The InChIKey is BVTPFTUDIGKUBN-CSKARUKUSA-N. The full InChI is InChI=1S/C22H21NO6/c1-15(24)17-5-2-3-6-18(17)23-21(25)14-29-22(26)10-8-16-7-9-19-20(13-16)28-12-4-11-27-19/h2-3,5-10,13H,4,11-12,14H2,1H3,(H,23,25)/b10-8+.
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate has a molecular weight of 395.41 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate is sourced from PubChem (CID 7724299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).