[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C22H20N2O5 — CID 9018793

IUPAC[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)c2ccc(CNC(C)=O)cc2)cc1
InChIInChI=1S/C22H20N2O5/c1-15(25)24-13-17-3-7-18(8-4-17)21(26)14-29-22(27)19(12-23)11-16-5-9-20(28-2)10-6-16/h3-11H,13-14H2,1-2H3,(H,24,25)/b19-11+
InChIKeyPLAFLZZPCQGRDQ-YBFXNURJSA-N
MW392.41 g/mol
LogP2.66
Rot. Bonds8

About [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 9018793) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID9018793
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)c2ccc(CNC(C)=O)cc2)cc1
InChIInChI=1S/C22H20N2O5/c1-15(25)24-13-17-3-7-18(8-4-17)21(26)14-29-22(27)19(12-23)11-16-5-9-20(28-2)10-6-16/h3-11H,13-14H2,1-2H3,(H,24,25)/b19-11+
InChIKeyPLAFLZZPCQGRDQ-YBFXNURJSA-N
XLogP2.66
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2645902
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537445
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517839
(E)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 31935276
[2-(2-chlorophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506291
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 27877035
[2-(9H-fluoren-3-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 18284156
[2-(4-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884482
(4-fluorophenyl)methyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506235
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644972
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880390
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7868289

Frequently Asked Questions

What is the IUPAC name of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 9018793) is [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C#N)C(=O)OCC(=O)c2ccc(CNC(C)=O)cc2)cc1.
What is the InChIKey of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is PLAFLZZPCQGRDQ-YBFXNURJSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-15(25)24-13-17-3-7-18(8-4-17)21(26)14-29-22(27)19(12-23)11-16-5-9-20(28-2)10-6-16/h3-11H,13-14H2,1-2H3,(H,24,25)/b19-11+.
What are the key properties of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 392.41 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9018793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).