3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid

C22H17NO4 — CID 66818728

IUPAC3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid
SMILESN#Cc1ccc(Oc2cc(OCCc3ccccc3)cc(C(=O)O)c2)cc1
InChIInChI=1S/C22H17NO4/c23-15-17-6-8-19(9-7-17)27-21-13-18(22(24)25)12-20(14-21)26-11-10-16-4-2-1-3-5-16/h1-9,12-14H,10-11H2,(H,24,25)
InChIKeyMKIFUNGASMPOJA-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.67
Rot. Bonds7

About 3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid

3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid (PubChem CID 66818728) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid.

Molecular Properties

Compound Name3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid
PubChem CID66818728
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid
SMILESN#Cc1ccc(Oc2cc(OCCc3ccccc3)cc(C(=O)O)c2)cc1
InChIInChI=1S/C22H17NO4/c23-15-17-6-8-19(9-7-17)27-21-13-18(22(24)25)12-20(14-21)26-11-10-16-4-2-1-3-5-16/h1-9,12-14H,10-11H2,(H,24,25)
InChIKeyMKIFUNGASMPOJA-UHFFFAOYSA-N
XLogP4.67
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-bis(3-phenylpropoxy)benzoic acid
CID 18951534
4-[2-(4-formylphenoxy)ethyl]benzoic acid;4-[2-(4-formylphenoxy)ethyl]benzonitrile
CID 161255200
[4-[4-(2-phenylethoxy)phenoxy]phenyl] carbonochloridate
CID 151242428
1-phenoxy-4-[2-(4-phenoxyphenoxy)ethyl]benzene
CID 130400104
3-[4-(4-cyanophenoxy)phenyl]propanoic acid
CID 116996810
ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid
CID 143606642
4-(4-benzylphenoxy)benzonitrile
CID 134587761
4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(2-phenylethoxy)phenoxy]benzamide
CID 141280450
4-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103566581
2-cyano-N-[[4-(2-phenylethoxy)phenyl]methyl]acetamide
CID 22682756
2-cyano-N-[2-[4-(2-phenylethoxy)phenyl]ethyl]acetamide
CID 22684460
[3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate
CID 22033541

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid?
The IUPAC name of 3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid (CID 66818728) is 3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid.
What is the SMILES notation for 3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid?
The canonical SMILES for 3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid is N#Cc1ccc(Oc2cc(OCCc3ccccc3)cc(C(=O)O)c2)cc1.
What is the InChIKey of 3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid?
The InChIKey is MKIFUNGASMPOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c23-15-17-6-8-19(9-7-17)27-21-13-18(22(24)25)12-20(14-21)26-11-10-16-4-2-1-3-5-16/h1-9,12-14H,10-11H2,(H,24,25).
What are the key properties of 3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid?
3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid has a molecular weight of 359.38 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid is sourced from PubChem (CID 66818728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).