(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide

C16H13BrClNO — CID 63529144

IUPAC(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCc1ccc(Br)cc1
InChIInChI=1S/C16H13BrClNO/c17-14-6-1-13(2-7-14)11-19-16(20)10-5-12-3-8-15(18)9-4-12/h1-10H,11H2,(H,19,20)/b10-5+
InChIKeyQUULIVXOPIRUHP-BJMVGYQFSA-N
MW350.64 g/mol
LogP4.43
Rot. Bonds4

About (E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide

(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 63529144) has the molecular formula C16H13BrClNO and a molecular weight of 350.64 g/mol. Its IUPAC name is (E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID63529144
Molecular FormulaC16H13BrClNO
Molecular Weight350.64 g/mol
Exact Mass348.99
IUPAC Name(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCc1ccc(Br)cc1
InChIInChI=1S/C16H13BrClNO/c17-14-6-1-13(2-7-14)11-19-16(20)10-5-12-3-8-15(18)9-4-12/h1-10H,11H2,(H,19,20)/b10-5+
InChIKeyQUULIVXOPIRUHP-BJMVGYQFSA-N
XLogP4.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-aminophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 84555657
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 895858
(E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 61400451
3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 3477779
(E)-N-[(4-chlorophenyl)methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 25296226
3-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 896013
3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide
CID 76990323
3-(4-chlorophenyl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]prop-2-enamide
CID 154081844
(E)-N-[(4-chlorophenyl)methyl]-3-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]prop-2-enamide
CID 59122872
3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide
CID 3696314
(E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 847396

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide (CID 63529144) is (E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NCc1ccc(Br)cc1.
What is the InChIKey of (E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is QUULIVXOPIRUHP-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H13BrClNO/c17-14-6-1-13(2-7-14)11-19-16(20)10-5-12-3-8-15(18)9-4-12/h1-10H,11H2,(H,19,20)/b10-5+.
What are the key properties of (E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 350.64 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 63529144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).