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

C18H17ClFNO — CID 99998398

IUPAC(E)-3-(4-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCCCc1ccc(F)cc1
InChIInChI=1S/C18H17ClFNO/c19-16-8-3-15(4-9-16)7-12-18(22)21-13-1-2-14-5-10-17(20)11-6-14/h3-12H,1-2,13H2,(H,21,22)/b12-7+
InChIKeyXQYBWGUBEXXJOL-KPKJPENVSA-N
MW317.79 g/mol
LogP4.24
Rot. Bonds6

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

(E)-3-(4-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide (PubChem CID 99998398) has the molecular formula C18H17ClFNO and a molecular weight of 317.79 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide
PubChem CID99998398
Molecular FormulaC18H17ClFNO
Molecular Weight317.79 g/mol
Exact Mass317.10
IUPAC Name(E)-3-(4-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCCCc1ccc(F)cc1
InChIInChI=1S/C18H17ClFNO/c19-16-8-3-15(4-9-16)7-12-18(22)21-13-1-2-14-5-10-17(20)11-6-14/h3-12H,1-2,13H2,(H,21,22)/b12-7+
InChIKeyXQYBWGUBEXXJOL-KPKJPENVSA-N
XLogP4.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 54.24
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

3-(4-chlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 2931567
(E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide
CID 99998129
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
(E)-3-(2-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide
CID 50874871
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 108908555
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406
3-(4-chlorophenyl)-N-decylprop-2-enamide
CID 4172877
(E)-N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 166721195
(E)-3-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9392326
(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-(3-fluorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 4810838
(E)-3-(4-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
CID 15023572

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide (CID 99998398) is (E)-3-(4-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NCCCc1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide?
The InChIKey is XQYBWGUBEXXJOL-KPKJPENVSA-N. The full InChI is InChI=1S/C18H17ClFNO/c19-16-8-3-15(4-9-16)7-12-18(22)21-13-1-2-14-5-10-17(20)11-6-14/h3-12H,1-2,13H2,(H,21,22)/b12-7+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide has a molecular weight of 317.79 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide is sourced from PubChem (CID 99998398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).