(E)-N-benzyl-3-(4-bromo-3-phenoxyphenyl)prop-2-enamide

C22H18BrNO2 — CID 175809323

IUPAC(E)-N-benzyl-3-(4-bromo-3-phenoxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)c(Oc2ccccc2)c1)NCc1ccccc1
InChIInChI=1S/C22H18BrNO2/c23-20-13-11-17(15-21(20)26-19-9-5-2-6-10-19)12-14-22(25)24-16-18-7-3-1-4-8-18/h1-15H,16H2,(H,24,25)/b14-12+
InChIKeyKXWYSHOOBLBPIN-WYMLVPIESA-N
MW408.30 g/mol
LogP5.57
Rot. Bonds6

About (E)-N-benzyl-3-(4-bromo-3-phenoxyphenyl)prop-2-enamide

(E)-N-benzyl-3-(4-bromo-3-phenoxyphenyl)prop-2-enamide (PubChem CID 175809323) has the molecular formula C22H18BrNO2 and a molecular weight of 408.30 g/mol. Its IUPAC name is (E)-N-benzyl-3-(4-bromo-3-phenoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-(4-bromo-3-phenoxyphenyl)prop-2-enamide
PubChem CID175809323
Molecular FormulaC22H18BrNO2
Molecular Weight408.30 g/mol
Exact Mass407.05
IUPAC Name(E)-N-benzyl-3-(4-bromo-3-phenoxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)c(Oc2ccccc2)c1)NCc1ccccc1
InChIInChI=1S/C22H18BrNO2/c23-20-13-11-17(15-21(20)26-19-9-5-2-6-10-19)12-14-22(25)24-16-18-7-3-1-4-8-18/h1-15H,16H2,(H,24,25)/b14-12+
InChIKeyKXWYSHOOBLBPIN-WYMLVPIESA-N
XLogP5.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 23275357
(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
CID 898158
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
(E)-N-benzyl-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 8713217
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
(E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 8713243
(E)-N-benzyl-3-(3-chloro-4-fluorophenyl)prop-2-enamide
CID 8713279
(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1380290
(E)-3-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7772448
(E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9495750
(E)-N-hydroxy-3-(4-phenoxyphenyl)prop-2-enamide
CID 155562725
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-(4-bromo-3-phenoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-(4-bromo-3-phenoxyphenyl)prop-2-enamide (CID 175809323) is (E)-N-benzyl-3-(4-bromo-3-phenoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-(4-bromo-3-phenoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-(4-bromo-3-phenoxyphenyl)prop-2-enamide is O=C(/C=C/c1ccc(Br)c(Oc2ccccc2)c1)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-3-(4-bromo-3-phenoxyphenyl)prop-2-enamide?
The InChIKey is KXWYSHOOBLBPIN-WYMLVPIESA-N. The full InChI is InChI=1S/C22H18BrNO2/c23-20-13-11-17(15-21(20)26-19-9-5-2-6-10-19)12-14-22(25)24-16-18-7-3-1-4-8-18/h1-15H,16H2,(H,24,25)/b14-12+.
What are the key properties of (E)-N-benzyl-3-(4-bromo-3-phenoxyphenyl)prop-2-enamide?
(E)-N-benzyl-3-(4-bromo-3-phenoxyphenyl)prop-2-enamide has a molecular weight of 408.30 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-(4-bromo-3-phenoxyphenyl)prop-2-enamide is sourced from PubChem (CID 175809323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).