[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate

C22H19NO6 — CID 42042662

IUPAC[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate
SMILESCOc1cccc2cc(/C=C/C(=O)OCC(=O)Nc3ccccc3C(C)=O)oc12
InChIInChI=1S/C22H19NO6/c1-14(24)17-7-3-4-8-18(17)23-20(25)13-28-21(26)11-10-16-12-15-6-5-9-19(27-2)22(15)29-16/h3-12H,13H2,1-2H3,(H,23,25)/b11-10+
InChIKeyKUEOHXADQCOQFM-ZHACJKMWSA-N
MW393.40 g/mol
LogP3.84
Rot. Bonds7

About [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate

[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate (PubChem CID 42042662) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate
PubChem CID42042662
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate
SMILESCOc1cccc2cc(/C=C/C(=O)OCC(=O)Nc3ccccc3C(C)=O)oc12
InChIInChI=1S/C22H19NO6/c1-14(24)17-7-3-4-8-18(17)23-20(25)13-28-21(26)11-10-16-12-15-6-5-9-19(27-2)22(15)29-16/h3-12H,13H2,1-2H3,(H,23,25)/b11-10+
InChIKeyKUEOHXADQCOQFM-ZHACJKMWSA-N
XLogP3.84
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.84
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-acetylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4621174
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2503702
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882686
(2-methoxyphenyl) (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate
CID 24592521
[2-(2-carbamoylanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate
CID 23964198
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2125651
[2-(2-methoxyanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 5057672
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881985
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2406006
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2630002
methyl (E)-4-[[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]amino]but-2-enoate
CID 166316992
methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823195

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate (CID 42042662) is [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate is COc1cccc2cc(/C=C/C(=O)OCC(=O)Nc3ccccc3C(C)=O)oc12.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate?
The InChIKey is KUEOHXADQCOQFM-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H19NO6/c1-14(24)17-7-3-4-8-18(17)23-20(25)13-28-21(26)11-10-16-12-15-6-5-9-19(27-2)22(15)29-16/h3-12H,13H2,1-2H3,(H,23,25)/b11-10+.
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate?
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate has a molecular weight of 393.40 g/mol, XLogP of 3.84, 7 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-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 42042662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).