phenyl 2-[4-(4-indol-1-ylphenyl)phenoxy]acetate

C28H21NO3 — CID 91465969

IUPACphenyl 2-[4-(4-indol-1-ylphenyl)phenoxy]acetate
SMILESO=C(COc1ccc(-c2ccc(-n3ccc4ccccc43)cc2)cc1)Oc1ccccc1
InChIInChI=1S/C28H21NO3/c30-28(32-26-7-2-1-3-8-26)20-31-25-16-12-22(13-17-25)21-10-14-24(15-11-21)29-19-18-23-6-4-5-9-27(23)29/h1-19H,20H2
InChIKeyRINSNLFWADTRLA-UHFFFAOYSA-N
MW419.48 g/mol
LogP6.28
Rot. Bonds6

About phenyl 2-[4-(4-indol-1-ylphenyl)phenoxy]acetate

phenyl 2-[4-(4-indol-1-ylphenyl)phenoxy]acetate (PubChem CID 91465969) has the molecular formula C28H21NO3 and a molecular weight of 419.48 g/mol. Its IUPAC name is phenyl 2-[4-(4-indol-1-ylphenyl)phenoxy]acetate.

Molecular Properties

Compound Namephenyl 2-[4-(4-indol-1-ylphenyl)phenoxy]acetate
PubChem CID91465969
Molecular FormulaC28H21NO3
Molecular Weight419.48 g/mol
Exact Mass419.15
IUPAC Namephenyl 2-[4-(4-indol-1-ylphenyl)phenoxy]acetate
SMILESO=C(COc1ccc(-c2ccc(-n3ccc4ccccc43)cc2)cc1)Oc1ccccc1
InChIInChI=1S/C28H21NO3/c30-28(32-26-7-2-1-3-8-26)20-31-25-16-12-22(13-17-25)21-10-14-24(15-11-21)29-19-18-23-6-4-5-9-27(23)29/h1-19H,20H2
InChIKeyRINSNLFWADTRLA-UHFFFAOYSA-N
XLogP6.28
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-phenylphenyl) 2-(4-ethoxyphenoxy)acetate
CID 19177827
phenyl 2-(4-ethylphenoxy)acetate
CID 19178986
1-indol-1-yl-3-phenoxypropan-2-one
CID 90966519
(6-bromonaphthalen-2-yl) 2-(4-phenylphenoxy)acetate
CID 4013099
phenyl 2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetate
CID 27444483
4-indol-1-ylbenzamide
CID 10879114
(2,3,4,5,6-pentafluorophenyl) 2-(4-phenylphenoxy)acetate
CID 87804804
[4-[4-[2-(2-methylphenoxy)acetyl]oxyphenyl]phenyl] 2-(2-methylphenoxy)acetate
CID 2180640
naphthalen-2-yl 2-(4-benzoylphenoxy)acetate
CID 7926828
(2-ethoxyphenyl) 2-(4-phenylphenoxy)acetate
CID 19179210
naphthalen-2-yl 2-(4-ethoxyphenoxy)acetate
CID 19177831
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[4-(4-indol-1-ylphenyl)phenoxy]acetate?
The IUPAC name of phenyl 2-[4-(4-indol-1-ylphenyl)phenoxy]acetate (CID 91465969) is phenyl 2-[4-(4-indol-1-ylphenyl)phenoxy]acetate.
What is the SMILES notation for phenyl 2-[4-(4-indol-1-ylphenyl)phenoxy]acetate?
The canonical SMILES for phenyl 2-[4-(4-indol-1-ylphenyl)phenoxy]acetate is O=C(COc1ccc(-c2ccc(-n3ccc4ccccc43)cc2)cc1)Oc1ccccc1.
What is the InChIKey of phenyl 2-[4-(4-indol-1-ylphenyl)phenoxy]acetate?
The InChIKey is RINSNLFWADTRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO3/c30-28(32-26-7-2-1-3-8-26)20-31-25-16-12-22(13-17-25)21-10-14-24(15-11-21)29-19-18-23-6-4-5-9-27(23)29/h1-19H,20H2.
What are the key properties of phenyl 2-[4-(4-indol-1-ylphenyl)phenoxy]acetate?
phenyl 2-[4-(4-indol-1-ylphenyl)phenoxy]acetate has a molecular weight of 419.48 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[4-(4-indol-1-ylphenyl)phenoxy]acetate is sourced from PubChem (CID 91465969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).