2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid

C16H16BrNO2 — CID 79418139

IUPAC2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid
SMILESO=C(O)C(CCc1ccncc1)Cc1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO2/c17-15-5-2-13(3-6-15)11-14(16(19)20)4-1-12-7-9-18-10-8-12/h2-3,5-10,14H,1,4,11H2,(H,19,20)
InChIKeyYSYBBUSMKXRWAB-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.72
Rot. Bonds6

About 2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid

2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid (PubChem CID 79418139) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid
PubChem CID79418139
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid
SMILESO=C(O)C(CCc1ccncc1)Cc1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO2/c17-15-5-2-13(3-6-15)11-14(16(19)20)4-1-12-7-9-18-10-8-12/h2-3,5-10,14H,1,4,11H2,(H,19,20)
InChIKeyYSYBBUSMKXRWAB-UHFFFAOYSA-N
XLogP3.72
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(4-bromophenyl)butanoic acid
CID 84604623
2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673442
2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid
CID 104800586
2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid
CID 79418950
2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid
CID 106727733
2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid
CID 104648514
4-(4-bromophenyl)-2-fluorobutanoic acid
CID 84729590
2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid
CID 79418227
(2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid
CID 25418979
2-amino-5-(4-bromophenyl)pentanoic acid
CID 83664406
2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181430
2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid
CID 74223550

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid (CID 79418139) is 2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid is O=C(O)C(CCc1ccncc1)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid?
The InChIKey is YSYBBUSMKXRWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c17-15-5-2-13(3-6-15)11-14(16(19)20)4-1-12-7-9-18-10-8-12/h2-3,5-10,14H,1,4,11H2,(H,19,20).
What are the key properties of 2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid?
2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid has a molecular weight of 334.21 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid is sourced from PubChem (CID 79418139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).