(E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one

C22H17BrO2 — CID 6153182

IUPAC(E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(OCc2ccccc2)c1)c1ccccc1Br
InChIInChI=1S/C22H17BrO2/c23-21-12-5-4-11-20(21)22(24)14-13-17-9-6-10-19(15-17)25-16-18-7-2-1-3-8-18/h1-15H,16H2/b14-13+
InChIKeyAXKNRMAHUPXWHR-BUHFOSPRSA-N
MW393.28 g/mol
LogP5.92
Rot. Bonds6

About (E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one

(E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 6153182) has the molecular formula C22H17BrO2 and a molecular weight of 393.28 g/mol. Its IUPAC name is (E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID6153182
Molecular FormulaC22H17BrO2
Molecular Weight393.28 g/mol
Exact Mass392.04
IUPAC Name(E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(OCc2ccccc2)c1)c1ccccc1Br
InChIInChI=1S/C22H17BrO2/c23-21-12-5-4-11-20(21)22(24)14-13-17-9-6-10-19(15-17)25-16-18-7-2-1-3-8-18/h1-15H,16H2/b14-13+
InChIKeyAXKNRMAHUPXWHR-BUHFOSPRSA-N
XLogP5.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.28
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid
CID 54348425
(E)-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 102534265
3-(3-chlorophenyl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 2780937
2-bromo-5-phenylmethoxybenzoic acid
CID 15891190
3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
CID 52643102
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42201925
3-naphthalen-2-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 563789
(E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 29018393
(E)-3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42303981
3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20984640
S-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458192
1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one
CID 168806042

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one (CID 6153182) is (E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one is O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1ccccc1Br.
What is the InChIKey of (E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is AXKNRMAHUPXWHR-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H17BrO2/c23-21-12-5-4-11-20(21)22(24)14-13-17-9-6-10-19(15-17)25-16-18-7-2-1-3-8-18/h1-15H,16H2/b14-13+.
What are the key properties of (E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 393.28 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6153182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).