1-[3-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]phenyl]ethanone

C17H14BrNO — CID 21177369

IUPAC1-[3-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(/N=C/C(Br)=C\c2ccccc2)c1
InChIInChI=1S/C17H14BrNO/c1-13(20)15-8-5-9-17(11-15)19-12-16(18)10-14-6-3-2-4-7-14/h2-12H,1H3/b16-10+,19-12+
InChIKeyBFFKYODZUSUYKP-LKEMZLNRSA-N
MW328.21 g/mol
LogP5.03
Rot. Bonds4

About 1-[3-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]phenyl]ethanone

1-[3-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]phenyl]ethanone (PubChem CID 21177369) has the molecular formula C17H14BrNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-[3-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]phenyl]ethanone
PubChem CID21177369
Molecular FormulaC17H14BrNO
Molecular Weight328.21 g/mol
Exact Mass327.03
IUPAC Name1-[3-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(/N=C/C(Br)=C\c2ccccc2)c1
InChIInChI=1S/C17H14BrNO/c1-13(20)15-8-5-9-17(11-15)19-12-16(18)10-14-6-3-2-4-7-14/h2-12H,1H3/b16-10+,19-12+
InChIKeyBFFKYODZUSUYKP-LKEMZLNRSA-N
XLogP5.03
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.21
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[4-[(3-acetylphenyl)iminomethyl]phenyl]methylideneamino]phenyl]ethanone
CID 1272171
1-[3-[(E)-1,2-diphenylethenyl]phenyl]ethanone
CID 121493701
(E)-2-bromo-3-phenyl-N-(4-phenylphenyl)prop-2-en-1-imine
CID 21177366
1-[3-[(4-hydroxyphenyl)methylideneamino]phenyl]ethanone
CID 135406080
1-[3-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]ethanone
CID 831103
1-[3-[(4-hydroxy-3-iodophenyl)methylideneamino]phenyl]ethanone
CID 137151967
2-[4-[(3-acetylphenyl)iminomethyl]phenoxy]propanoic acid
CID 44714907
1-[3-(hydroxyiminomethyl)phenyl]ethanone
CID 139968005
N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-phenylacetamide
CID 5407602
1-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]ethanone
CID 540985
1-[3-[(1-methylindol-3-yl)methylideneamino]phenyl]ethanone
CID 23476824
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]phenyl]ethanone (CID 21177369) is 1-[3-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]phenyl]ethanone is CC(=O)c1cccc(/N=C/C(Br)=C\c2ccccc2)c1.
What is the InChIKey of 1-[3-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]phenyl]ethanone?
The InChIKey is BFFKYODZUSUYKP-LKEMZLNRSA-N. The full InChI is InChI=1S/C17H14BrNO/c1-13(20)15-8-5-9-17(11-15)19-12-16(18)10-14-6-3-2-4-7-14/h2-12H,1H3/b16-10+,19-12+.
What are the key properties of 1-[3-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]phenyl]ethanone?
1-[3-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]phenyl]ethanone has a molecular weight of 328.21 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]phenyl]ethanone is sourced from PubChem (CID 21177369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).