(E)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile

C23H27N3O3 — CID 42906071

IUPAC(E)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)N3CC(C)OC(C)C3)c2C)cc1
InChIInChI=1S/C23H27N3O3/c1-15-10-19(18(4)26(15)21-6-8-22(28-5)9-7-21)11-20(12-24)23(27)25-13-16(2)29-17(3)14-25/h6-11,16-17H,13-14H2,1-5H3/b20-11+
InChIKeyLDVLAAKXDMXVEK-RGVLZGJSSA-N
MW393.49 g/mol
LogP3.65
Rot. Bonds4

About (E)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile

(E)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile (PubChem CID 42906071) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (E)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
PubChem CID42906071
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(E)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)N3CC(C)OC(C)C3)c2C)cc1
InChIInChI=1S/C23H27N3O3/c1-15-10-19(18(4)26(15)21-6-8-22(28-5)9-7-21)11-20(12-24)23(27)25-13-16(2)29-17(3)14-25/h6-11,16-17H,13-14H2,1-5H3/b20-11+
InChIKeyLDVLAAKXDMXVEK-RGVLZGJSSA-N
XLogP3.65
TPSA67.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile (CID 42906071) is (E)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile is COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)N3CC(C)OC(C)C3)c2C)cc1.
What is the InChIKey of (E)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
The InChIKey is LDVLAAKXDMXVEK-RGVLZGJSSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-15-10-19(18(4)26(15)21-6-8-22(28-5)9-7-21)11-20(12-24)23(27)25-13-16(2)29-17(3)14-25/h6-11,16-17H,13-14H2,1-5H3/b20-11+.
What are the key properties of (E)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?
(E)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile has a molecular weight of 393.49 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 42906071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).