2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid

C18H17BrO2 — CID 79422063

IUPAC2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid
SMILESO=C(O)C(CC=Cc1ccccc1)Cc1cccc(Br)c1
InChIInChI=1S/C18H17BrO2/c19-17-11-5-9-15(13-17)12-16(18(20)21)10-4-8-14-6-2-1-3-7-14/h1-9,11,13,16H,10,12H2,(H,20,21)
InChIKeyYWWMURRCEPBTFW-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.80
Rot. Bonds6

About 2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid

2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid (PubChem CID 79422063) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid
PubChem CID79422063
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Name2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid
SMILESO=C(O)C(CC=Cc1ccccc1)Cc1cccc(Br)c1
InChIInChI=1S/C18H17BrO2/c19-17-11-5-9-15(13-17)12-16(18(20)21)10-4-8-14-6-2-1-3-7-14/h1-9,11,13,16H,10,12H2,(H,20,21)
InChIKeyYWWMURRCEPBTFW-UHFFFAOYSA-N
XLogP4.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-fluorophenyl)methyl]-5-phenylpent-4-enoic acid
CID 79422053
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid
CID 79419133
2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid
CID 60794074
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
CID 104681509
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid
CID 79422062
2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid
CID 79418071
2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid
CID 115514742
(E)-2-(3-aminopropyl)-5-phenylpent-4-enoic acid
CID 104681285
(2R)-2-[(3-bromophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 25417710
(2R)-3-(3-bromophenyl)-2-phenoxypropanoic acid
CID 100534593

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid?
The IUPAC name of 2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid (CID 79422063) is 2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid is O=C(O)C(CC=Cc1ccccc1)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid?
The InChIKey is YWWMURRCEPBTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO2/c19-17-11-5-9-15(13-17)12-16(18(20)21)10-4-8-14-6-2-1-3-7-14/h1-9,11,13,16H,10,12H2,(H,20,21).
What are the key properties of 2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid?
2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid has a molecular weight of 345.24 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid is sourced from PubChem (CID 79422063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).