2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid

C25H22N2O5 — CID 59403193

IUPAC2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
SMILESCOc1ccc(CCNC(=O)c2ccc(Oc3ccc(CC(=O)O)cc3C#N)cc2)cc1
InChIInChI=1S/C25H22N2O5/c1-31-21-7-2-17(3-8-21)12-13-27-25(30)19-5-9-22(10-6-19)32-23-11-4-18(15-24(28)29)14-20(23)16-26/h2-11,14H,12-13,15H2,1H3,(H,27,30)(H,28,29)
InChIKeyOQIFQHIGUKXNQT-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.96
Rot. Bonds9

About 2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid

2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid (PubChem CID 59403193) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
PubChem CID59403193
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
SMILESCOc1ccc(CCNC(=O)c2ccc(Oc3ccc(CC(=O)O)cc3C#N)cc2)cc1
InChIInChI=1S/C25H22N2O5/c1-31-21-7-2-17(3-8-21)12-13-27-25(30)19-5-9-22(10-6-19)32-23-11-4-18(15-24(28)29)14-20(23)16-26/h2-11,14H,12-13,15H2,1H3,(H,27,30)(H,28,29)
InChIKeyOQIFQHIGUKXNQT-UHFFFAOYSA-N
XLogP3.96
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate
CID 86669063
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid
CID 59403165
4-N-[2-(4-methoxyphenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
CID 109042916
4-[2-(4-methoxyphenoxy)pyrimidin-5-yl]-N-(2-phenylethyl)benzamide
CID 53116686
N-[2-(4-methoxyphenyl)ethyl]naphthalene-2-carboxamide
CID 1343397
2-cyano-N-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]acetamide
CID 22684691
N-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 2162417
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-3-phenylmethoxybenzamide
CID 102275791
4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]benzoic acid
CID 45347528
N-[2-(4-methoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 27548428
4-butoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 7997659
2,5-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 18189798

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid (CID 59403193) is 2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid is COc1ccc(CCNC(=O)c2ccc(Oc3ccc(CC(=O)O)cc3C#N)cc2)cc1.
What is the InChIKey of 2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid?
The InChIKey is OQIFQHIGUKXNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-31-21-7-2-17(3-8-21)12-13-27-25(30)19-5-9-22(10-6-19)32-23-11-4-18(15-24(28)29)14-20(23)16-26/h2-11,14H,12-13,15H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid?
2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid has a molecular weight of 430.46 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 59403193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).