[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,3,6-trimethylphenoxy)acetate

C29H28N2O5 — CID 19178316

IUPAC[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,3,6-trimethylphenoxy)acetate
SMILESCOc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)ccc1OC(=O)COc1c(C)ccc(C)c1C
InChIInChI=1S/C29H28N2O5/c1-19-10-11-20(2)28(21(19)3)35-18-27(32)36-25-13-12-23(15-26(25)34-4)14-24(16-30)29(33)31-17-22-8-6-5-7-9-22/h5-15H,17-18H2,1-4H3,(H,31,33)/b24-14+
InChIKeyLCCQYVOTRSTIHS-ZVHZXABRSA-N
MW484.55 g/mol
LogP4.83
Rot. Bonds9

About [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,3,6-trimethylphenoxy)acetate

[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,3,6-trimethylphenoxy)acetate (PubChem CID 19178316) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,3,6-trimethylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,3,6-trimethylphenoxy)acetate
PubChem CID19178316
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,3,6-trimethylphenoxy)acetate
SMILESCOc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)ccc1OC(=O)COc1c(C)ccc(C)c1C
InChIInChI=1S/C29H28N2O5/c1-19-10-11-20(2)28(21(19)3)35-18-27(32)36-25-13-12-23(15-26(25)34-4)14-24(16-30)29(33)31-17-22-8-6-5-7-9-22/h5-15H,17-18H2,1-4H3,(H,31,33)/b24-14+
InChIKeyLCCQYVOTRSTIHS-ZVHZXABRSA-N
XLogP4.83
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.83
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,5-dimethylphenoxy)acetate
CID 19178313
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 19178275
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19178314
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-propan-2-ylphenoxy)acetate
CID 19178319
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate
CID 19178266
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2-methoxyphenoxy)acetate
CID 19180015
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19178269
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19178249
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate
CID 19179820
(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6172571
(E)-N-benzyl-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 6512183

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,3,6-trimethylphenoxy)acetate?
The IUPAC name of [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,3,6-trimethylphenoxy)acetate (CID 19178316) is [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,3,6-trimethylphenoxy)acetate.
What is the SMILES notation for [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,3,6-trimethylphenoxy)acetate?
The canonical SMILES for [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,3,6-trimethylphenoxy)acetate is COc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)ccc1OC(=O)COc1c(C)ccc(C)c1C.
What is the InChIKey of [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,3,6-trimethylphenoxy)acetate?
The InChIKey is LCCQYVOTRSTIHS-ZVHZXABRSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-19-10-11-20(2)28(21(19)3)35-18-27(32)36-25-13-12-23(15-26(25)34-4)14-24(16-30)29(33)31-17-22-8-6-5-7-9-22/h5-15H,17-18H2,1-4H3,(H,31,33)/b24-14+.
What are the key properties of [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,3,6-trimethylphenoxy)acetate?
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,3,6-trimethylphenoxy)acetate has a molecular weight of 484.55 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2,3,6-trimethylphenoxy)acetate is sourced from PubChem (CID 19178316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).