3-(2-bromophenyl)-2-(2-hydroxycycloheptyl)propanoic acid

C16H21BrO3 — CID 79418747

IUPAC3-(2-bromophenyl)-2-(2-hydroxycycloheptyl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1Br)C1CCCCCC1O
InChIInChI=1S/C16H21BrO3/c17-14-8-5-4-6-11(14)10-13(16(19)20)12-7-2-1-3-9-15(12)18/h4-6,8,12-13,15,18H,1-3,7,9-10H2,(H,19,20)
InChIKeyZDQWAJWZUYHFNJ-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.63
Rot. Bonds4

About 3-(2-bromophenyl)-2-(2-hydroxycycloheptyl)propanoic acid

3-(2-bromophenyl)-2-(2-hydroxycycloheptyl)propanoic acid (PubChem CID 79418747) has the molecular formula C16H21BrO3 and a molecular weight of 341.25 g/mol. Its IUPAC name is 3-(2-bromophenyl)-2-(2-hydroxycycloheptyl)propanoic acid.

Molecular Properties

Compound Name3-(2-bromophenyl)-2-(2-hydroxycycloheptyl)propanoic acid
PubChem CID79418747
Molecular FormulaC16H21BrO3
Molecular Weight341.25 g/mol
Exact Mass340.07
IUPAC Name3-(2-bromophenyl)-2-(2-hydroxycycloheptyl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1Br)C1CCCCCC1O
InChIInChI=1S/C16H21BrO3/c17-14-8-5-4-6-11(14)10-13(16(19)20)12-7-2-1-3-9-15(12)18/h4-6,8,12-13,15,18H,1-3,7,9-10H2,(H,19,20)
InChIKeyZDQWAJWZUYHFNJ-UHFFFAOYSA-N
XLogP3.63
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromophenyl)-2-(2-hydroxycyclopentyl)propanoic acid
CID 79418176
3-(2-bromophenyl)-2-(oxan-4-yl)propanoic acid
CID 79418749
3-(2-bromophenyl)-2-(3-ethylcyclohexyl)propanoic acid
CID 79418826
3-(4-chlorophenyl)-2-(2-hydroxycycloheptyl)propanoic acid
CID 79418786
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
3-(2-bromophenyl)-1-cyclohexyl-1-hydroxypropan-2-one
CID 103457619
(2S)-2-amino-3-(2-bromophenyl)propanoic acid;hydrochloride
CID 51358157
2-cyclohexyl-3-(2-methoxyphenyl)propanoic acid
CID 79418094
3-(2-bromo-4-fluorophenyl)-2-cyclopentylpropanoic acid
CID 112569192
N-[(2S)-2-[(2-bromophenyl)methyl]-3-hydroxypropyl]cyclohexanecarboxamide
CID 100634985
[1-(2-bromophenyl)-3-chloropropan-2-yl]cycloheptane
CID 82945808
[2-(2-bromophenyl)-1-cyclohexylethyl]hydrazine
CID 105201966

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-2-(2-hydroxycycloheptyl)propanoic acid?
The IUPAC name of 3-(2-bromophenyl)-2-(2-hydroxycycloheptyl)propanoic acid (CID 79418747) is 3-(2-bromophenyl)-2-(2-hydroxycycloheptyl)propanoic acid.
What is the SMILES notation for 3-(2-bromophenyl)-2-(2-hydroxycycloheptyl)propanoic acid?
The canonical SMILES for 3-(2-bromophenyl)-2-(2-hydroxycycloheptyl)propanoic acid is O=C(O)C(Cc1ccccc1Br)C1CCCCCC1O.
What is the InChIKey of 3-(2-bromophenyl)-2-(2-hydroxycycloheptyl)propanoic acid?
The InChIKey is ZDQWAJWZUYHFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO3/c17-14-8-5-4-6-11(14)10-13(16(19)20)12-7-2-1-3-9-15(12)18/h4-6,8,12-13,15,18H,1-3,7,9-10H2,(H,19,20).
What are the key properties of 3-(2-bromophenyl)-2-(2-hydroxycycloheptyl)propanoic acid?
3-(2-bromophenyl)-2-(2-hydroxycycloheptyl)propanoic acid has a molecular weight of 341.25 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-2-(2-hydroxycycloheptyl)propanoic acid is sourced from PubChem (CID 79418747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).