(E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide

C14H16BrNO — CID 115627994

IUPAC(E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide
SMILESC/C=C/CCNC(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO/c1-2-3-4-11-16-14(17)10-7-12-5-8-13(15)9-6-12/h2-3,5-10H,4,11H2,1H3,(H,16,17)/b3-2+,10-7+
InChIKeyOUCLQEOPSCONME-AWSPGERNSA-N
MW294.19 g/mol
LogP3.54
Rot. Bonds5

About (E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide

(E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide (PubChem CID 115627994) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide
PubChem CID115627994
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name(E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide
SMILESC/C=C/CCNC(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO/c1-2-3-4-11-16-14(17)10-7-12-5-8-13(15)9-6-12/h2-3,5-10H,4,11H2,1H3,(H,16,17)/b3-2+,10-7+
InChIKeyOUCLQEOPSCONME-AWSPGERNSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-bromophenyl)-N-hexylprop-2-enamide
CID 6024199
(E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide
CID 115628045
methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate
CID 43404674
(2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107834475
(E)-3-(4-bromophenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 90355915
3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81368161
(E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide
CID 103876818
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886
3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953453
(E)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-N-[(E)-pent-3-enyl]prop-2-enamide
CID 86953157
(E)-N-[2-(4-bromophenyl)ethyl]but-2-enamide
CID 110478022
(E)-3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide
CID 113462676

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide (CID 115627994) is (E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide is C/C=C/CCNC(=O)/C=C/c1ccc(Br)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide?
The InChIKey is OUCLQEOPSCONME-AWSPGERNSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-2-3-4-11-16-14(17)10-7-12-5-8-13(15)9-6-12/h2-3,5-10H,4,11H2,1H3,(H,16,17)/b3-2+,10-7+.
What are the key properties of (E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide?
(E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide has a molecular weight of 294.19 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide is sourced from PubChem (CID 115627994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).