[(E)-1,3-bis(4-bromophenyl)prop-2-enyl] acetate

C17H14Br2O2 — CID 15316489

IUPAC[(E)-1,3-bis(4-bromophenyl)prop-2-enyl] acetate
SMILESCC(=O)OC(/C=C/c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C17H14Br2O2/c1-12(20)21-17(14-5-9-16(19)10-6-14)11-4-13-2-7-15(18)8-3-13/h2-11,17H,1H3/b11-4+
InChIKeyKOTAFLQFKFZZCQ-NYYWCZLTSA-N
MW410.11 g/mol
LogP5.53
Rot. Bonds4

About [(E)-1,3-bis(4-bromophenyl)prop-2-enyl] acetate

[(E)-1,3-bis(4-bromophenyl)prop-2-enyl] acetate (PubChem CID 15316489) has the molecular formula C17H14Br2O2 and a molecular weight of 410.11 g/mol. Its IUPAC name is [(E)-1,3-bis(4-bromophenyl)prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-1,3-bis(4-bromophenyl)prop-2-enyl] acetate
PubChem CID15316489
Molecular FormulaC17H14Br2O2
Molecular Weight410.11 g/mol
Exact Mass407.94
IUPAC Name[(E)-1,3-bis(4-bromophenyl)prop-2-enyl] acetate
SMILESCC(=O)OC(/C=C/c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C17H14Br2O2/c1-12(20)21-17(14-5-9-16(19)10-6-14)11-4-13-2-7-15(18)8-3-13/h2-11,17H,1H3/b11-4+
InChIKeyKOTAFLQFKFZZCQ-NYYWCZLTSA-N
XLogP5.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.11
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Diphenylmethyl acetate
CID 274281
(+-)-trans-1,3-Diphenylallyl acetate
CID 6329567
1-Bromo-4-(1-methoxyethyl)benzene
CID 10965890
2-(4-Bromophenyl)oxolane
CID 14653181
1-((Benzyloxy)methyl)-4-bromobenzene
CID 11254408
1-Bromo-4-(ethoxymethyl)benzene
CID 598187
1-Bromo-4-((propan-2-yloxy)methyl)benzene
CID 21876945
(1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
CID 73356657
4-(4-bromophenyl)-3-phenyl-2H-furan-5-one
CID 145979408
2-phenylethyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 155547327
6-(4-bromophenyl)-2H-pyran-2-one
CID 747845
CID 3757019
CID 3757019

Frequently Asked Questions

What is the IUPAC name of [(E)-1,3-bis(4-bromophenyl)prop-2-enyl] acetate?
The IUPAC name of [(E)-1,3-bis(4-bromophenyl)prop-2-enyl] acetate (CID 15316489) is [(E)-1,3-bis(4-bromophenyl)prop-2-enyl] acetate.
What is the SMILES notation for [(E)-1,3-bis(4-bromophenyl)prop-2-enyl] acetate?
The canonical SMILES for [(E)-1,3-bis(4-bromophenyl)prop-2-enyl] acetate is CC(=O)OC(/C=C/c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of [(E)-1,3-bis(4-bromophenyl)prop-2-enyl] acetate?
The InChIKey is KOTAFLQFKFZZCQ-NYYWCZLTSA-N. The full InChI is InChI=1S/C17H14Br2O2/c1-12(20)21-17(14-5-9-16(19)10-6-14)11-4-13-2-7-15(18)8-3-13/h2-11,17H,1H3/b11-4+.
What are the key properties of [(E)-1,3-bis(4-bromophenyl)prop-2-enyl] acetate?
[(E)-1,3-bis(4-bromophenyl)prop-2-enyl] acetate has a molecular weight of 410.11 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,3-bis(4-bromophenyl)prop-2-enyl] acetate is sourced from PubChem (CID 15316489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).