[(E)-[(E)-3-[2-[1-(4-cyanophenyl)ethenyl]phenyl]pent-3-en-2-ylidene]amino] propanoate

C23H22N2O2 — CID 126609895

IUPAC[(E)-[(E)-3-[2-[1-(4-cyanophenyl)ethenyl]phenyl]pent-3-en-2-ylidene]amino] propanoate
SMILESC=C(c1ccc(C#N)cc1)c1ccccc1C(=C\C)/C(C)=N/OC(=O)CC
InChIInChI=1S/C23H22N2O2/c1-5-20(17(4)25-27-23(26)6-2)22-10-8-7-9-21(22)16(3)19-13-11-18(15-24)12-14-19/h5,7-14H,3,6H2,1-2,4H3/b20-5-,25-17+
InChIKeyKFZJPPPMAMWGTM-CDIQIIINSA-N
MW358.44 g/mol
LogP5.35
Rot. Bonds6

About [(E)-[(E)-3-[2-[1-(4-cyanophenyl)ethenyl]phenyl]pent-3-en-2-ylidene]amino] propanoate

[(E)-[(E)-3-[2-[1-(4-cyanophenyl)ethenyl]phenyl]pent-3-en-2-ylidene]amino] propanoate (PubChem CID 126609895) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is [(E)-[(E)-3-[2-[1-(4-cyanophenyl)ethenyl]phenyl]pent-3-en-2-ylidene]amino] propanoate.

Molecular Properties

Compound Name[(E)-[(E)-3-[2-[1-(4-cyanophenyl)ethenyl]phenyl]pent-3-en-2-ylidene]amino] propanoate
PubChem CID126609895
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name[(E)-[(E)-3-[2-[1-(4-cyanophenyl)ethenyl]phenyl]pent-3-en-2-ylidene]amino] propanoate
SMILESC=C(c1ccc(C#N)cc1)c1ccccc1C(=C\C)/C(C)=N/OC(=O)CC
InChIInChI=1S/C23H22N2O2/c1-5-20(17(4)25-27-23(26)6-2)22-10-8-7-9-21(22)16(3)19-13-11-18(15-24)12-14-19/h5,7-14H,3,6H2,1-2,4H3/b20-5-,25-17+
InChIKeyKFZJPPPMAMWGTM-CDIQIIINSA-N
XLogP5.35
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate
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[(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate;[(E)-[1-[1-(4-fluorophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate
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ethyl 4-(azanylidyne(113C)methyl)benzoate
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4-triethylsilylcarbonylbenzonitrile
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4-[2-(ethylideneamino)acetyl]benzonitrile
CID 59983068
N-(1-aminoethylidene)-4-cyanobenzamide
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4-(2-phenylprop-2-enoyl)benzonitrile
CID 66619390
benzonitrile;ethyl acetate;hydrate
CID 174550045

Frequently Asked Questions

What is the IUPAC name of [(E)-[(E)-3-[2-[1-(4-cyanophenyl)ethenyl]phenyl]pent-3-en-2-ylidene]amino] propanoate?
The IUPAC name of [(E)-[(E)-3-[2-[1-(4-cyanophenyl)ethenyl]phenyl]pent-3-en-2-ylidene]amino] propanoate (CID 126609895) is [(E)-[(E)-3-[2-[1-(4-cyanophenyl)ethenyl]phenyl]pent-3-en-2-ylidene]amino] propanoate.
What is the SMILES notation for [(E)-[(E)-3-[2-[1-(4-cyanophenyl)ethenyl]phenyl]pent-3-en-2-ylidene]amino] propanoate?
The canonical SMILES for [(E)-[(E)-3-[2-[1-(4-cyanophenyl)ethenyl]phenyl]pent-3-en-2-ylidene]amino] propanoate is C=C(c1ccc(C#N)cc1)c1ccccc1C(=C\C)/C(C)=N/OC(=O)CC.
What is the InChIKey of [(E)-[(E)-3-[2-[1-(4-cyanophenyl)ethenyl]phenyl]pent-3-en-2-ylidene]amino] propanoate?
The InChIKey is KFZJPPPMAMWGTM-CDIQIIINSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-5-20(17(4)25-27-23(26)6-2)22-10-8-7-9-21(22)16(3)19-13-11-18(15-24)12-14-19/h5,7-14H,3,6H2,1-2,4H3/b20-5-,25-17+.
What are the key properties of [(E)-[(E)-3-[2-[1-(4-cyanophenyl)ethenyl]phenyl]pent-3-en-2-ylidene]amino] propanoate?
[(E)-[(E)-3-[2-[1-(4-cyanophenyl)ethenyl]phenyl]pent-3-en-2-ylidene]amino] propanoate has a molecular weight of 358.44 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(E)-3-[2-[1-(4-cyanophenyl)ethenyl]phenyl]pent-3-en-2-ylidene]amino] propanoate is sourced from PubChem (CID 126609895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).