2-[2-[4-(3-cyanophenyl)phenyl]ethyl]-5-(4-phenylmethoxyphenyl)pentanoic acid

C33H31NO3 — CID 46244427

IUPAC2-[2-[4-(3-cyanophenyl)phenyl]ethyl]-5-(4-phenylmethoxyphenyl)pentanoic acid
SMILESN#Cc1cccc(-c2ccc(CCC(CCCc3ccc(OCc4ccccc4)cc3)C(=O)O)cc2)c1
InChIInChI=1S/C33H31NO3/c34-23-28-9-5-11-31(22-28)29-17-12-26(13-18-29)14-19-30(33(35)36)10-4-8-25-15-20-32(21-16-25)37-24-27-6-2-1-3-7-27/h1-3,5-7,9,11-13,15-18,20-22,30H,4,8,10,14,19,24H2,(H,35,36)
InChIKeyDVTANIWHTYQLMB-UHFFFAOYSA-N
MW489.62 g/mol
LogP7.46
Rot. Bonds12

About 2-[2-[4-(3-cyanophenyl)phenyl]ethyl]-5-(4-phenylmethoxyphenyl)pentanoic acid

2-[2-[4-(3-cyanophenyl)phenyl]ethyl]-5-(4-phenylmethoxyphenyl)pentanoic acid (PubChem CID 46244427) has the molecular formula C33H31NO3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[2-[4-(3-cyanophenyl)phenyl]ethyl]-5-(4-phenylmethoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name2-[2-[4-(3-cyanophenyl)phenyl]ethyl]-5-(4-phenylmethoxyphenyl)pentanoic acid
PubChem CID46244427
Molecular FormulaC33H31NO3
Molecular Weight489.62 g/mol
Exact Mass489.23
IUPAC Name2-[2-[4-(3-cyanophenyl)phenyl]ethyl]-5-(4-phenylmethoxyphenyl)pentanoic acid
SMILESN#Cc1cccc(-c2ccc(CCC(CCCc3ccc(OCc4ccccc4)cc3)C(=O)O)cc2)c1
InChIInChI=1S/C33H31NO3/c34-23-28-9-5-11-31(22-28)29-17-12-26(13-18-29)14-19-30(33(35)36)10-4-8-25-15-20-32(21-16-25)37-24-27-6-2-1-3-7-27/h1-3,5-7,9,11-13,15-18,20-22,30H,4,8,10,14,19,24H2,(H,35,36)
InChIKeyDVTANIWHTYQLMB-UHFFFAOYSA-N
XLogP7.46
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid
CID 46244326
(2S)-2-[(2S)-2-hydroxy-2-[4-(4-phenylmethoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid
CID 57129437
2-methyl-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 175893431
4-[(4-phenylphenoxy)methyl]benzonitrile
CID 7919523
6-(2-chloro-4-cyanophenoxy)-2-[2-[4-(4-chlorophenyl)phenyl]ethyl]hexanoic acid
CID 143128406
(3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate
CID 9140499
3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid
CID 70842739
(E)-5-phenyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pent-4-enoic acid
CID 68653712
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
2-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-5-naphthalen-1-ylpentanoic acid
CID 46244432
2-[4-[(3-phenylphenyl)methoxy]phenoxy]acetic acid
CID 67146724
(2R)-N-(3-cyanophenyl)-2-(4-phenylmethoxyphenoxy)propanamide
CID 7950503

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-cyanophenyl)phenyl]ethyl]-5-(4-phenylmethoxyphenyl)pentanoic acid?
The IUPAC name of 2-[2-[4-(3-cyanophenyl)phenyl]ethyl]-5-(4-phenylmethoxyphenyl)pentanoic acid (CID 46244427) is 2-[2-[4-(3-cyanophenyl)phenyl]ethyl]-5-(4-phenylmethoxyphenyl)pentanoic acid.
What is the SMILES notation for 2-[2-[4-(3-cyanophenyl)phenyl]ethyl]-5-(4-phenylmethoxyphenyl)pentanoic acid?
The canonical SMILES for 2-[2-[4-(3-cyanophenyl)phenyl]ethyl]-5-(4-phenylmethoxyphenyl)pentanoic acid is N#Cc1cccc(-c2ccc(CCC(CCCc3ccc(OCc4ccccc4)cc3)C(=O)O)cc2)c1.
What is the InChIKey of 2-[2-[4-(3-cyanophenyl)phenyl]ethyl]-5-(4-phenylmethoxyphenyl)pentanoic acid?
The InChIKey is DVTANIWHTYQLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO3/c34-23-28-9-5-11-31(22-28)29-17-12-26(13-18-29)14-19-30(33(35)36)10-4-8-25-15-20-32(21-16-25)37-24-27-6-2-1-3-7-27/h1-3,5-7,9,11-13,15-18,20-22,30H,4,8,10,14,19,24H2,(H,35,36).
What are the key properties of 2-[2-[4-(3-cyanophenyl)phenyl]ethyl]-5-(4-phenylmethoxyphenyl)pentanoic acid?
2-[2-[4-(3-cyanophenyl)phenyl]ethyl]-5-(4-phenylmethoxyphenyl)pentanoic acid has a molecular weight of 489.62 g/mol, XLogP of 7.46, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-cyanophenyl)phenyl]ethyl]-5-(4-phenylmethoxyphenyl)pentanoic acid is sourced from PubChem (CID 46244427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).