3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid

C30H27NO4 — CID 149033960

IUPAC3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid
SMILESO=C(CCc1cccnc1)Cc1ccc(OCCc2ccccc2-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C30H27NO4/c32-27(13-10-23-5-4-17-31-21-23)19-22-11-14-28(15-12-22)35-18-16-24-6-1-2-9-29(24)25-7-3-8-26(20-25)30(33)34/h1-9,11-12,14-15,17,20-21H,10,13,16,18-19H2,(H,33,34)
InChIKeyQGGOLEQAEDEJTF-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.81
Rot. Bonds11

About 3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid

3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid (PubChem CID 149033960) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid
PubChem CID149033960
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Name3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid
SMILESO=C(CCc1cccnc1)Cc1ccc(OCCc2ccccc2-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C30H27NO4/c32-27(13-10-23-5-4-17-31-21-23)19-22-11-14-28(15-12-22)35-18-16-24-6-1-2-9-29(24)25-7-3-8-26(20-25)30(33)34/h1-9,11-12,14-15,17,20-21H,10,13,16,18-19H2,(H,33,34)
InChIKeyQGGOLEQAEDEJTF-UHFFFAOYSA-N
XLogP5.81
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(2-phenylphenyl)ethoxy]phenyl]-4-pyridin-4-ylbutan-2-one
CID 158757957
1-[4-[2-[2-[2-[3-(dimethylamino)-2-oxopropyl]phenyl]phenyl]ethoxy]phenyl]-4-pyridin-3-ylbutan-2-one
CID 153219617
1-[4-[[2-[3-[(cyclopropylamino)methyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one
CID 161398911
1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one
CID 161333192
1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147366026
4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one
CID 161445651
1-[4-[2-(2-phenylphenoxy)ethyl]phenyl]-5-pyridin-3-ylpentan-3-one
CID 161218942
1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 160725556
1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 158616278
1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 123644948
3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate
CID 158306733
N-methyl-4-(2-oxo-4-pyridin-3-ylbutyl)-N-(2-phenylphenyl)benzamide
CID 159838586

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid?
The IUPAC name of 3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid (CID 149033960) is 3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid?
The canonical SMILES for 3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid is O=C(CCc1cccnc1)Cc1ccc(OCCc2ccccc2-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid?
The InChIKey is QGGOLEQAEDEJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4/c32-27(13-10-23-5-4-17-31-21-23)19-22-11-14-28(15-12-22)35-18-16-24-6-1-2-9-29(24)25-7-3-8-26(20-25)30(33)34/h1-9,11-12,14-15,17,20-21H,10,13,16,18-19H2,(H,33,34).
What are the key properties of 3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid?
3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid has a molecular weight of 465.55 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 149033960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).