[(E)-[(4Z)-1-(4-morpholin-4-ylphenyl)-1-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-ylidene]amino] acetate

C22H26N2O4 — CID 88903463

IUPAC[(E)-[(4Z)-1-(4-morpholin-4-ylphenyl)-1-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-ylidene]amino] acetate
SMILESC=C/C=C(\C=C/C)C/C(=N\OC(C)=O)C(=O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H26N2O4/c1-4-6-18(7-5-2)16-21(23-28-17(3)25)22(26)19-8-10-20(11-9-19)24-12-14-27-15-13-24/h4-11H,1,12-16H2,2-3H3/b7-5-,18-6+,23-21+
InChIKeyPEKHHBYGVZZVKN-NMHBVOMQSA-N
MW382.46 g/mol
LogP3.70
Rot. Bonds8

About [(E)-[(4Z)-1-(4-morpholin-4-ylphenyl)-1-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-ylidene]amino] acetate

[(E)-[(4Z)-1-(4-morpholin-4-ylphenyl)-1-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-ylidene]amino] acetate (PubChem CID 88903463) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(E)-[(4Z)-1-(4-morpholin-4-ylphenyl)-1-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[(4Z)-1-(4-morpholin-4-ylphenyl)-1-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-ylidene]amino] acetate
PubChem CID88903463
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[(E)-[(4Z)-1-(4-morpholin-4-ylphenyl)-1-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-ylidene]amino] acetate
SMILESC=C/C=C(\C=C/C)C/C(=N\OC(C)=O)C(=O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H26N2O4/c1-4-6-18(7-5-2)16-21(23-28-17(3)25)22(26)19-8-10-20(11-9-19)24-12-14-27-15-13-24/h4-11H,1,12-16H2,2-3H3/b7-5-,18-6+,23-21+
InChIKeyPEKHHBYGVZZVKN-NMHBVOMQSA-N
XLogP3.70
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[4-[1-(4-morpholin-4-ylphenyl)buta-1,3-dienyl]phenyl]morpholine
CID 21292693
3-methyl-1-(4-morpholin-4-ylphenyl)but-2-en-1-one
CID 146007688
(Z)-but-2-ene;[(Z)-[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
CID 144983520
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
methyl (E)-3-(4-morpholin-4-ylphenyl)but-2-enoate
CID 58155389
[(Z)-[1-(2-methylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
CID 118360112
4-[4-[(E)-3-(4-morpholin-4-ylphenyl)but-2-en-2-yl]phenyl]morpholine
CID 15946701
[[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
CID 123494002
[(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 162463488
[1-(4-morpholin-4-ylphenyl)ethylideneamino] 2-methyl-2-methylsulfanylpropanoate
CID 123380671
3-methyl-N-(4-morpholin-4-ylphenyl)but-2-enamide
CID 731852
N-methoxy-1-(4-morpholin-4-ylphenyl)propan-1-imine
CID 174385262

Frequently Asked Questions

What is the IUPAC name of [(E)-[(4Z)-1-(4-morpholin-4-ylphenyl)-1-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[(4Z)-1-(4-morpholin-4-ylphenyl)-1-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-ylidene]amino] acetate (CID 88903463) is [(E)-[(4Z)-1-(4-morpholin-4-ylphenyl)-1-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[(4Z)-1-(4-morpholin-4-ylphenyl)-1-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[(4Z)-1-(4-morpholin-4-ylphenyl)-1-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-ylidene]amino] acetate is C=C/C=C(\C=C/C)C/C(=N\OC(C)=O)C(=O)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of [(E)-[(4Z)-1-(4-morpholin-4-ylphenyl)-1-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-ylidene]amino] acetate?
The InChIKey is PEKHHBYGVZZVKN-NMHBVOMQSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-6-18(7-5-2)16-21(23-28-17(3)25)22(26)19-8-10-20(11-9-19)24-12-14-27-15-13-24/h4-11H,1,12-16H2,2-3H3/b7-5-,18-6+,23-21+.
What are the key properties of [(E)-[(4Z)-1-(4-morpholin-4-ylphenyl)-1-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-ylidene]amino] acetate?
[(E)-[(4Z)-1-(4-morpholin-4-ylphenyl)-1-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-ylidene]amino] acetate has a molecular weight of 382.46 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(4Z)-1-(4-morpholin-4-ylphenyl)-1-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-ylidene]amino] acetate is sourced from PubChem (CID 88903463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).