(E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide

C17H12BrNO — CID 24676268

IUPAC(E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide
SMILESC#Cc1cccc(NC(=O)/C=C/c2ccc(Br)cc2)c1
InChIInChI=1S/C17H12BrNO/c1-2-13-4-3-5-16(12-13)19-17(20)11-8-14-6-9-15(18)10-7-14/h1,3-12H,(H,19,20)/b11-8+
InChIKeyCFTUJBMCGMEGLQ-DHZHZOJOSA-N
MW326.19 g/mol
LogP4.08
Rot. Bonds3

About (E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide

(E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide (PubChem CID 24676268) has the molecular formula C17H12BrNO and a molecular weight of 326.19 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide
PubChem CID24676268
Molecular FormulaC17H12BrNO
Molecular Weight326.19 g/mol
Exact Mass325.01
IUPAC Name(E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide
SMILESC#Cc1cccc(NC(=O)/C=C/c2ccc(Br)cc2)c1
InChIInChI=1S/C17H12BrNO/c1-2-13-4-3-5-16(12-13)19-17(20)11-8-14-6-9-15(18)10-7-14/h1,3-12H,(H,19,20)/b11-8+
InChIKeyCFTUJBMCGMEGLQ-DHZHZOJOSA-N
XLogP4.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4198412
(E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide
CID 30779152
N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide
CID 896669
(E)-N-(3-ethynylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51330036
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide
CID 46584982
(E)-3-(4-bromophenyl)-N-(3-sulfamoylphenyl)prop-2-enamide
CID 9412994
(E)-3-(4-acetamidophenyl)-N-(3-bromophenyl)prop-2-enamide
CID 35437293
N-(3-ethynylphenyl)-3-(1,3-thiazol-4-yl)prop-2-enamide
CID 71881380
(E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 75402487
3-(4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 692427
(E)-3-(4-aminophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 84551872
(E)-3-(4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 692428

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide (CID 24676268) is (E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide is C#Cc1cccc(NC(=O)/C=C/c2ccc(Br)cc2)c1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide?
The InChIKey is CFTUJBMCGMEGLQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H12BrNO/c1-2-13-4-3-5-16(12-13)19-17(20)11-8-14-6-9-15(18)10-7-14/h1,3-12H,(H,19,20)/b11-8+.
What are the key properties of (E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide?
(E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide has a molecular weight of 326.19 g/mol, XLogP of 4.08, 3 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-(3-ethynylphenyl)prop-2-enamide is sourced from PubChem (CID 24676268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).