[4-[ethyl-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]-(4-methylphenyl)methanone

C22H23NO — CID 145344163

IUPAC[4-[ethyl-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]-(4-methylphenyl)methanone
SMILESC=C/C=C(\C=C)N(CC)c1ccc(C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H23NO/c1-5-8-20(6-2)23(7-3)21-15-13-19(14-16-21)22(24)18-11-9-17(4)10-12-18/h5-6,8-16H,1-2,7H2,3-4H3/b20-8+
InChIKeyWMERNLHSNBONLB-DNTJNYDQSA-N
MW317.43 g/mol
LogP5.31
Rot. Bonds7

About [4-[ethyl-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]-(4-methylphenyl)methanone

[4-[ethyl-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]-(4-methylphenyl)methanone (PubChem CID 145344163) has the molecular formula C22H23NO and a molecular weight of 317.43 g/mol. Its IUPAC name is [4-[ethyl-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[ethyl-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]-(4-methylphenyl)methanone
PubChem CID145344163
Molecular FormulaC22H23NO
Molecular Weight317.43 g/mol
Exact Mass317.18
IUPAC Name[4-[ethyl-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]-(4-methylphenyl)methanone
SMILESC=C/C=C(\C=C)N(CC)c1ccc(C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H23NO/c1-5-8-20(6-2)23(7-3)21-15-13-19(14-16-21)22(24)18-11-9-17(4)10-12-18/h5-6,8-16H,1-2,7H2,3-4H3/b20-8+
InChIKeyWMERNLHSNBONLB-DNTJNYDQSA-N
XLogP5.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.43
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[ethyl-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[ethyl-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]-(4-methylphenyl)methanone (CID 145344163) is [4-[ethyl-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[ethyl-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[ethyl-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]-(4-methylphenyl)methanone is C=C/C=C(\C=C)N(CC)c1ccc(C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[ethyl-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]-(4-methylphenyl)methanone?
The InChIKey is WMERNLHSNBONLB-DNTJNYDQSA-N. The full InChI is InChI=1S/C22H23NO/c1-5-8-20(6-2)23(7-3)21-15-13-19(14-16-21)22(24)18-11-9-17(4)10-12-18/h5-6,8-16H,1-2,7H2,3-4H3/b20-8+.
What are the key properties of [4-[ethyl-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]-(4-methylphenyl)methanone?
[4-[ethyl-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]-(4-methylphenyl)methanone has a molecular weight of 317.43 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 145344163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).