3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid

C19H14N2O4 — CID 139969748

IUPAC3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid
SMILESCC(C)(c1cc(C#N)cc(C(=O)O)c1)c1cc(C#N)cc(C(=O)O)c1
InChIInChI=1S/C19H14N2O4/c1-19(2,15-5-11(9-20)3-13(7-15)17(22)23)16-6-12(10-21)4-14(8-16)18(24)25/h3-8H,1-2H3,(H,22,23)(H,24,25)
InChIKeyIJCXJNVTJPLQBL-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.15
Rot. Bonds4

About 3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid

3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid (PubChem CID 139969748) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is 3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid.

Molecular Properties

Compound Name3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid
PubChem CID139969748
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid
SMILESCC(C)(c1cc(C#N)cc(C(=O)O)c1)c1cc(C#N)cc(C(=O)O)c1
InChIInChI=1S/C19H14N2O4/c1-19(2,15-5-11(9-20)3-13(7-15)17(22)23)16-6-12(10-21)4-14(8-16)18(24)25/h3-8H,1-2H3,(H,22,23)(H,24,25)
InChIKeyIJCXJNVTJPLQBL-UHFFFAOYSA-N
XLogP3.15
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-5-cyanobenzoic acid
CID 24729629
3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid
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3-[2-(3-carboxy-5-cyanatophenyl)propan-2-yl]-5-cyanatobenzoic acid
CID 139964463
3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid
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3,5-ditert-butylbenzonitrile
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3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-(2-cyanopropan-2-yl)-5-methylbenzoic acid
CID 19349401
5-cyanopyridine-3-carboxylic acid
CID 22174782
3-cyanobenzoic acid;silver
CID 88821173
2-(3-cyanophenyl)-2-methylpropanoic acid
CID 22343997
3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid
CID 68845403
3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid
CID 138754907

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid?
The IUPAC name of 3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid (CID 139969748) is 3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid.
What is the SMILES notation for 3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid?
The canonical SMILES for 3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid is CC(C)(c1cc(C#N)cc(C(=O)O)c1)c1cc(C#N)cc(C(=O)O)c1.
What is the InChIKey of 3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid?
The InChIKey is IJCXJNVTJPLQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4/c1-19(2,15-5-11(9-20)3-13(7-15)17(22)23)16-6-12(10-21)4-14(8-16)18(24)25/h3-8H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid?
3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid has a molecular weight of 334.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid is sourced from PubChem (CID 139969748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).