4-decoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide

C27H36N2O2 — CID 51064208

IUPAC4-decoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)N/N=C(C)/C=C/c2ccccc2)cc1
InChIInChI=1S/C27H36N2O2/c1-3-4-5-6-7-8-9-13-22-31-26-20-18-25(19-21-26)27(30)29-28-23(2)16-17-24-14-11-10-12-15-24/h10-12,14-21H,3-9,13,22H2,1-2H3,(H,29,30)/b17-16+,28-23+
InChIKeyIKZMROJYQBACOE-OZXQKKSJSA-N
MW420.60 g/mol
LogP7.03
Rot. Bonds14

About 4-decoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide

4-decoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide (PubChem CID 51064208) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 4-decoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-decoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
PubChem CID51064208
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name4-decoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)N/N=C(C)/C=C/c2ccccc2)cc1
InChIInChI=1S/C27H36N2O2/c1-3-4-5-6-7-8-9-13-22-31-26-20-18-25(19-21-26)27(30)29-28-23(2)16-17-24-14-11-10-12-15-24/h10-12,14-21H,3-9,13,22H2,1-2H3,(H,29,30)/b17-16+,28-23+
InChIKeyIKZMROJYQBACOE-OZXQKKSJSA-N
XLogP7.03
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(octanoylamino)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 129437818
N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 724511
4-hexoxy-N-(1-phenylpentylideneamino)benzamide
CID 4930589
4-bromo-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 6948702
4-bromo-N-(4-phenylbut-3-en-2-ylideneamino)benzamide
CID 834129
4-hexoxy-N'-[4-(2-phenoxyethoxy)benzoyl]benzohydrazide
CID 4952932
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
N-[2-oxo-2-[(2Z)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]ethyl]dodecanamide
CID 6156421
N-[2-oxo-2-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]ethyl]tetradecanamide
CID 51060660
N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 4939482
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369

Frequently Asked Questions

What is the IUPAC name of 4-decoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide?
The IUPAC name of 4-decoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide (CID 51064208) is 4-decoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide.
What is the SMILES notation for 4-decoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide?
The canonical SMILES for 4-decoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide is CCCCCCCCCCOc1ccc(C(=O)N/N=C(C)/C=C/c2ccccc2)cc1.
What is the InChIKey of 4-decoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide?
The InChIKey is IKZMROJYQBACOE-OZXQKKSJSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-3-4-5-6-7-8-9-13-22-31-26-20-18-25(19-21-26)27(30)29-28-23(2)16-17-24-14-11-10-12-15-24/h10-12,14-21H,3-9,13,22H2,1-2H3,(H,29,30)/b17-16+,28-23+.
What are the key properties of 4-decoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide?
4-decoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide has a molecular weight of 420.60 g/mol, XLogP of 7.03, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide is sourced from PubChem (CID 51064208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).