[(2R)-1-methoxypropan-2-yl] (E)-3-(4-anilinophenyl)-2-cyanoprop-2-enoate

C20H20N2O3 — CID 9045322

IUPAC[(2R)-1-methoxypropan-2-yl] (E)-3-(4-anilinophenyl)-2-cyanoprop-2-enoate
SMILESCOC[C@@H](C)OC(=O)/C(C#N)=C/c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C20H20N2O3/c1-15(14-24-2)25-20(23)17(13-21)12-16-8-10-19(11-9-16)22-18-6-4-3-5-7-18/h3-12,15,22H,14H2,1-2H3/b17-12+/t15-/m1/s1
InChIKeyKPQDQYGUABUKQY-YHZJOHHESA-N
MW336.39 g/mol
LogP3.92
Rot. Bonds7

About [(2R)-1-methoxypropan-2-yl] (E)-3-(4-anilinophenyl)-2-cyanoprop-2-enoate

[(2R)-1-methoxypropan-2-yl] (E)-3-(4-anilinophenyl)-2-cyanoprop-2-enoate (PubChem CID 9045322) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is [(2R)-1-methoxypropan-2-yl] (E)-3-(4-anilinophenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-methoxypropan-2-yl] (E)-3-(4-anilinophenyl)-2-cyanoprop-2-enoate
PubChem CID9045322
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name[(2R)-1-methoxypropan-2-yl] (E)-3-(4-anilinophenyl)-2-cyanoprop-2-enoate
SMILESCOC[C@@H](C)OC(=O)/C(C#N)=C/c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C20H20N2O3/c1-15(14-24-2)25-20(23)17(13-21)12-16-8-10-19(11-9-16)22-18-6-4-3-5-7-18/h3-12,15,22H,14H2,1-2H3/b17-12+/t15-/m1/s1
InChIKeyKPQDQYGUABUKQY-YHZJOHHESA-N
XLogP3.92
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 9045300
[(1S)-1-phenylethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018785
[(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
CID 9340951
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506296
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
(E)-3-(4-anilinophenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 9045344
2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate
CID 71260623
[(2R)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate
CID 28700793
[(2S)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate
CID 28700791
methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 2426900
(E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9045427

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-methoxypropan-2-yl] (E)-3-(4-anilinophenyl)-2-cyanoprop-2-enoate?
The IUPAC name of [(2R)-1-methoxypropan-2-yl] (E)-3-(4-anilinophenyl)-2-cyanoprop-2-enoate (CID 9045322) is [(2R)-1-methoxypropan-2-yl] (E)-3-(4-anilinophenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for [(2R)-1-methoxypropan-2-yl] (E)-3-(4-anilinophenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for [(2R)-1-methoxypropan-2-yl] (E)-3-(4-anilinophenyl)-2-cyanoprop-2-enoate is COC[C@@H](C)OC(=O)/C(C#N)=C/c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of [(2R)-1-methoxypropan-2-yl] (E)-3-(4-anilinophenyl)-2-cyanoprop-2-enoate?
The InChIKey is KPQDQYGUABUKQY-YHZJOHHESA-N. The full InChI is InChI=1S/C20H20N2O3/c1-15(14-24-2)25-20(23)17(13-21)12-16-8-10-19(11-9-16)22-18-6-4-3-5-7-18/h3-12,15,22H,14H2,1-2H3/b17-12+/t15-/m1/s1.
What are the key properties of [(2R)-1-methoxypropan-2-yl] (E)-3-(4-anilinophenyl)-2-cyanoprop-2-enoate?
[(2R)-1-methoxypropan-2-yl] (E)-3-(4-anilinophenyl)-2-cyanoprop-2-enoate has a molecular weight of 336.39 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-methoxypropan-2-yl] (E)-3-(4-anilinophenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 9045322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).