(Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid

C13H14BrClO2 — CID 106439362

IUPAC(Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid
SMILESC/C(=C/Cl)CC(Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H14BrClO2/c1-9(8-15)6-11(13(16)17)7-10-4-2-3-5-12(10)14/h2-5,8,11H,6-7H2,1H3,(H,16,17)/b9-8-
InChIKeyDCFABRFMOBKKSP-HJWRWDBZSA-N
MW317.61 g/mol
LogP4.23
Rot. Bonds5

About (Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid

(Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid (PubChem CID 106439362) has the molecular formula C13H14BrClO2 and a molecular weight of 317.61 g/mol. Its IUPAC name is (Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name(Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid
PubChem CID106439362
Molecular FormulaC13H14BrClO2
Molecular Weight317.61 g/mol
Exact Mass315.99
IUPAC Name(Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid
SMILESC/C(=C/Cl)CC(Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H14BrClO2/c1-9(8-15)6-11(13(16)17)7-10-4-2-3-5-12(10)14/h2-5,8,11H,6-7H2,1H3,(H,16,17)/b9-8-
InChIKeyDCFABRFMOBKKSP-HJWRWDBZSA-N
XLogP4.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride
CID 67084816
2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid
CID 103984138
2-[(2-bromophenyl)methyl]-4-methylhexanoic acid
CID 63401905
(2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid
CID 119370013
(E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 114188864
2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanoic acid
CID 55040758
2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484392
2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid
CID 105404757
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156757857
(2S)-2-amino-3-(2-bromophenyl)propanoic acid;hydrochloride
CID 51358157
2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793232

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid?
The IUPAC name of (Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid (CID 106439362) is (Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid.
What is the SMILES notation for (Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid?
The canonical SMILES for (Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid is C/C(=C/Cl)CC(Cc1ccccc1Br)C(=O)O.
What is the InChIKey of (Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid?
The InChIKey is DCFABRFMOBKKSP-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H14BrClO2/c1-9(8-15)6-11(13(16)17)7-10-4-2-3-5-12(10)14/h2-5,8,11H,6-7H2,1H3,(H,16,17)/b9-8-.
What are the key properties of (Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid?
(Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid has a molecular weight of 317.61 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid is sourced from PubChem (CID 106439362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).