4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid

C18H17NO3 — CID 82139689

IUPAC4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid
SMILESCCOc1ccc(C(C#N)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H17NO3/c1-2-22-17-9-7-14(8-10-17)16(12-19)11-13-3-5-15(6-4-13)18(20)21/h3-10,16H,2,11H2,1H3,(H,20,21)
InChIKeyRXPVAUAEPLCKNJ-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.63
Rot. Bonds6

About 4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid

4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid (PubChem CID 82139689) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid
PubChem CID82139689
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid
SMILESCCOc1ccc(C(C#N)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H17NO3/c1-2-22-17-9-7-14(8-10-17)16(12-19)11-13-3-5-15(6-4-13)18(20)21/h3-10,16H,2,11H2,1H3,(H,20,21)
InChIKeyRXPVAUAEPLCKNJ-UHFFFAOYSA-N
XLogP3.63
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile
CID 82140783
4-(2-cyano-2-phenylethyl)benzoic acid
CID 82139669
4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid
CID 82139671
2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139986
4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid
CID 82139681
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid
CID 82141126
4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid
CID 82139690
4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid
CID 82140925
2-cyano-2-(4-ethoxyphenyl)acetic acid
CID 63272630
4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458588
[4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate
CID 134344429

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid?
The IUPAC name of 4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid (CID 82139689) is 4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid?
The canonical SMILES for 4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid is CCOc1ccc(C(C#N)Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid?
The InChIKey is RXPVAUAEPLCKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-22-17-9-7-14(8-10-17)16(12-19)11-13-3-5-15(6-4-13)18(20)21/h3-10,16H,2,11H2,1H3,(H,20,21).
What are the key properties of 4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid?
4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid has a molecular weight of 295.34 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid is sourced from PubChem (CID 82139689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).