2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid

C27H27NO3 — CID 46244326

IUPAC2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid
SMILESCOc1ccc(-c2ccc(CCC(CCCc3ccccc3)C(=O)O)cc2)cc1C#N
InChIInChI=1S/C27H27NO3/c1-31-26-17-16-24(18-25(26)19-28)22-13-10-21(11-14-22)12-15-23(27(29)30)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-11,13-14,16-18,23H,5,8-9,12,15H2,1H3,(H,29,30)
InChIKeyPNZNVSYMISKWHR-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.89
Rot. Bonds10

About 2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid

2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid (PubChem CID 46244326) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid.

Molecular Properties

Compound Name2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid
PubChem CID46244326
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid
SMILESCOc1ccc(-c2ccc(CCC(CCCc3ccccc3)C(=O)O)cc2)cc1C#N
InChIInChI=1S/C27H27NO3/c1-31-26-17-16-24(18-25(26)19-28)22-13-10-21(11-14-22)12-15-23(27(29)30)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-11,13-14,16-18,23H,5,8-9,12,15H2,1H3,(H,29,30)
InChIKeyPNZNVSYMISKWHR-UHFFFAOYSA-N
XLogP5.89
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[4-(3-cyanophenyl)phenyl]ethyl]-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 46244427
2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile
CID 65336201
2-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-5-naphthalen-1-ylpentanoic acid
CID 46244432
4-[4-methoxy-3-[(2R)-5-phenylpentan-2-yl]oxyphenyl]benzamide
CID 10500549
6-(2-chloro-4-cyanophenoxy)-2-[2-[4-(4-chlorophenyl)phenyl]ethyl]hexanoic acid
CID 143128406
2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid
CID 79422266
[2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate
CID 70629070
2-methoxy-5-(4-methoxyphenyl)benzonitrile
CID 59113876
5-[4-(2-cyclohexylethyl)phenyl]-2-methoxybenzonitrile
CID 173349929
2-methoxy-5-(phenylmethoxymethyl)benzonitrile
CID 65343797
2-(2-cyanoethyl)-6-phenylhexanoic acid
CID 172865631
5-[3-[(3-methoxy-4-methylphenyl)sulfamoyl]phenyl]-2-(2-phenylethyl)pentanoic acid
CID 58248127

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid?
The IUPAC name of 2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid (CID 46244326) is 2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid.
What is the SMILES notation for 2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid?
The canonical SMILES for 2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid is COc1ccc(-c2ccc(CCC(CCCc3ccccc3)C(=O)O)cc2)cc1C#N.
What is the InChIKey of 2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid?
The InChIKey is PNZNVSYMISKWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-31-26-17-16-24(18-25(26)19-28)22-13-10-21(11-14-22)12-15-23(27(29)30)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-11,13-14,16-18,23H,5,8-9,12,15H2,1H3,(H,29,30).
What are the key properties of 2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid?
2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid has a molecular weight of 413.52 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid is sourced from PubChem (CID 46244326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).