(E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide

C22H26ClNO — CID 99998129

IUPAC(E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)NCCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H26ClNO/c1-22(2,3)19-11-6-18(7-12-19)10-15-21(25)24-16-4-5-17-8-13-20(23)14-9-17/h6-15H,4-5,16H2,1-3H3,(H,24,25)/b15-10+
InChIKeyOLSIPEYEVATDIK-XNTDXEJSSA-N
MW355.91 g/mol
LogP5.40
Rot. Bonds6

About (E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide (PubChem CID 99998129) has the molecular formula C22H26ClNO and a molecular weight of 355.91 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide
PubChem CID99998129
Molecular FormulaC22H26ClNO
Molecular Weight355.91 g/mol
Exact Mass355.17
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)NCCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H26ClNO/c1-22(2,3)19-11-6-18(7-12-19)10-15-21(25)24-16-4-5-17-8-13-20(23)14-9-17/h6-15H,4-5,16H2,1-3H3,(H,24,25)/b15-10+
InChIKeyOLSIPEYEVATDIK-XNTDXEJSSA-N
XLogP5.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.91
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-tert-butylphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 6278792
(E)-3-(4-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide
CID 99998398
3-(4-chlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 2931567
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406
3-(4-chlorophenyl)-N-decylprop-2-enamide
CID 4172877
2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 54142640
N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4090425
(E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide
CID 95753582
(E)-3-(4-chlorophenyl)-N-[3-[4-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6034169
3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide
CID 1319876
(E)-3-(4-methylphenyl)-N-(4-phenylbutyl)prop-2-enamide
CID 6293212
1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111505637

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide (CID 99998129) is (E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide is CC(C)(C)c1ccc(/C=C/C(=O)NCCCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide?
The InChIKey is OLSIPEYEVATDIK-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H26ClNO/c1-22(2,3)19-11-6-18(7-12-19)10-15-21(25)24-16-4-5-17-8-13-20(23)14-9-17/h6-15H,4-5,16H2,1-3H3,(H,24,25)/b15-10+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide has a molecular weight of 355.91 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide is sourced from PubChem (CID 99998129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).