2-[3-[4-(2-cyanopropan-2-yl)phenyl]phenyl]acetic acid

C18H17NO2 — CID 122569216

IUPAC2-[3-[4-(2-cyanopropan-2-yl)phenyl]phenyl]acetic acid
SMILESCC(C)(C#N)c1ccc(-c2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C18H17NO2/c1-18(2,12-19)16-8-6-14(7-9-16)15-5-3-4-13(10-15)11-17(20)21/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyOEVCIONRNARFFD-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.78
Rot. Bonds4

About 2-[3-[4-(2-cyanopropan-2-yl)phenyl]phenyl]acetic acid

2-[3-[4-(2-cyanopropan-2-yl)phenyl]phenyl]acetic acid (PubChem CID 122569216) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[3-[4-(2-cyanopropan-2-yl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(2-cyanopropan-2-yl)phenyl]phenyl]acetic acid
PubChem CID122569216
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-[3-[4-(2-cyanopropan-2-yl)phenyl]phenyl]acetic acid
SMILESCC(C)(C#N)c1ccc(-c2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C18H17NO2/c1-18(2,12-19)16-8-6-14(7-9-16)15-5-3-4-13(10-15)11-17(20)21/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyOEVCIONRNARFFD-UHFFFAOYSA-N
XLogP3.78
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-cyanopropan-2-yl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-(2-cyanopropan-2-yl)phenyl]phenyl]acetic acid (CID 122569216) is 2-[3-[4-(2-cyanopropan-2-yl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(2-cyanopropan-2-yl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-(2-cyanopropan-2-yl)phenyl]phenyl]acetic acid is CC(C)(C#N)c1ccc(-c2cccc(CC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[4-(2-cyanopropan-2-yl)phenyl]phenyl]acetic acid?
The InChIKey is OEVCIONRNARFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-18(2,12-19)16-8-6-14(7-9-16)15-5-3-4-13(10-15)11-17(20)21/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-[4-(2-cyanopropan-2-yl)phenyl]phenyl]acetic acid?
2-[3-[4-(2-cyanopropan-2-yl)phenyl]phenyl]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-cyanopropan-2-yl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 122569216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).