(E)-1-[5-(2,6-dimethylmorpholine-4-carbonyl)-1H-pyrrol-3-yl]-3-methoxy-2-(1-phenylethenyl)but-2-en-1-one

C24H28N2O4 — CID 143434226

IUPAC(E)-1-[5-(2,6-dimethylmorpholine-4-carbonyl)-1H-pyrrol-3-yl]-3-methoxy-2-(1-phenylethenyl)but-2-en-1-one
SMILESC=C(/C(C(=O)c1c[nH]c(C(=O)N2CC(C)OC(C)C2)c1)=C(/C)OC)c1ccccc1
InChIInChI=1S/C24H28N2O4/c1-15-13-26(14-16(2)30-15)24(28)21-11-20(12-25-21)23(27)22(18(4)29-5)17(3)19-9-7-6-8-10-19/h6-12,15-16,25H,3,13-14H2,1-2,4-5H3/b22-18+
InChIKeyVIOBYDSUHFIQRE-RELWKKBWSA-N
MW408.50 g/mol
LogP4.08
Rot. Bonds6

About (E)-1-[5-(2,6-dimethylmorpholine-4-carbonyl)-1H-pyrrol-3-yl]-3-methoxy-2-(1-phenylethenyl)but-2-en-1-one

(E)-1-[5-(2,6-dimethylmorpholine-4-carbonyl)-1H-pyrrol-3-yl]-3-methoxy-2-(1-phenylethenyl)but-2-en-1-one (PubChem CID 143434226) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (E)-1-[5-(2,6-dimethylmorpholine-4-carbonyl)-1H-pyrrol-3-yl]-3-methoxy-2-(1-phenylethenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-(2,6-dimethylmorpholine-4-carbonyl)-1H-pyrrol-3-yl]-3-methoxy-2-(1-phenylethenyl)but-2-en-1-one
PubChem CID143434226
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(E)-1-[5-(2,6-dimethylmorpholine-4-carbonyl)-1H-pyrrol-3-yl]-3-methoxy-2-(1-phenylethenyl)but-2-en-1-one
SMILESC=C(/C(C(=O)c1c[nH]c(C(=O)N2CC(C)OC(C)C2)c1)=C(/C)OC)c1ccccc1
InChIInChI=1S/C24H28N2O4/c1-15-13-26(14-16(2)30-15)24(28)21-11-20(12-25-21)23(27)22(18(4)29-5)17(3)19-9-7-6-8-10-19/h6-12,15-16,25H,3,13-14H2,1-2,4-5H3/b22-18+
InChIKeyVIOBYDSUHFIQRE-RELWKKBWSA-N
XLogP4.08
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-[(E)-3-methoxy-2-(1-phenylethenyl)but-2-enoyl]-1H-pyrrole-2-carboxamide
CID 143434241
(E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one
CID 143434097
1-(4-benzoyl-1H-pyrrole-2-carbonyl)-4,5-dihydroxypiperidine-3-carboxylic acid
CID 166337102
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-phenylphenyl)methanone
CID 7316313
(2,6-dimethylmorpholin-4-yl)-(4-phenylphenyl)methanone
CID 3118736
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide
CID 886437
N-[3-acetamido-5-(2,6-dimethylmorpholine-4-carbonyl)phenyl]acetamide
CID 18108345
N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]benzamide
CID 42888700
(2-methyl-6-phenylmorpholin-4-yl)-phenylmethanone
CID 47914795
4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051085
4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051084

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(2,6-dimethylmorpholine-4-carbonyl)-1H-pyrrol-3-yl]-3-methoxy-2-(1-phenylethenyl)but-2-en-1-one?
The IUPAC name of (E)-1-[5-(2,6-dimethylmorpholine-4-carbonyl)-1H-pyrrol-3-yl]-3-methoxy-2-(1-phenylethenyl)but-2-en-1-one (CID 143434226) is (E)-1-[5-(2,6-dimethylmorpholine-4-carbonyl)-1H-pyrrol-3-yl]-3-methoxy-2-(1-phenylethenyl)but-2-en-1-one.
What is the SMILES notation for (E)-1-[5-(2,6-dimethylmorpholine-4-carbonyl)-1H-pyrrol-3-yl]-3-methoxy-2-(1-phenylethenyl)but-2-en-1-one?
The canonical SMILES for (E)-1-[5-(2,6-dimethylmorpholine-4-carbonyl)-1H-pyrrol-3-yl]-3-methoxy-2-(1-phenylethenyl)but-2-en-1-one is C=C(/C(C(=O)c1c[nH]c(C(=O)N2CC(C)OC(C)C2)c1)=C(/C)OC)c1ccccc1.
What is the InChIKey of (E)-1-[5-(2,6-dimethylmorpholine-4-carbonyl)-1H-pyrrol-3-yl]-3-methoxy-2-(1-phenylethenyl)but-2-en-1-one?
The InChIKey is VIOBYDSUHFIQRE-RELWKKBWSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-15-13-26(14-16(2)30-15)24(28)21-11-20(12-25-21)23(27)22(18(4)29-5)17(3)19-9-7-6-8-10-19/h6-12,15-16,25H,3,13-14H2,1-2,4-5H3/b22-18+.
What are the key properties of (E)-1-[5-(2,6-dimethylmorpholine-4-carbonyl)-1H-pyrrol-3-yl]-3-methoxy-2-(1-phenylethenyl)but-2-en-1-one?
(E)-1-[5-(2,6-dimethylmorpholine-4-carbonyl)-1H-pyrrol-3-yl]-3-methoxy-2-(1-phenylethenyl)but-2-en-1-one has a molecular weight of 408.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(2,6-dimethylmorpholine-4-carbonyl)-1H-pyrrol-3-yl]-3-methoxy-2-(1-phenylethenyl)but-2-en-1-one is sourced from PubChem (CID 143434226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).