[4-[(4-acetyloxyphenyl)-[2-(pyridine-3-carbonylamino)phenyl]methyl]phenyl] acetate

C29H24N2O5 — CID 19938116

IUPAC[4-[(4-acetyloxyphenyl)-[2-(pyridine-3-carbonylamino)phenyl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccc2NC(=O)c2cccnc2)cc1
InChIInChI=1S/C29H24N2O5/c1-19(32)35-24-13-9-21(10-14-24)28(22-11-15-25(16-12-22)36-20(2)33)26-7-3-4-8-27(26)31-29(34)23-6-5-17-30-18-23/h3-18,28H,1-2H3,(H,31,34)
InChIKeyFFNPEQIMEJSMJX-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.36
Rot. Bonds7

About [4-[(4-acetyloxyphenyl)-[2-(pyridine-3-carbonylamino)phenyl]methyl]phenyl] acetate

[4-[(4-acetyloxyphenyl)-[2-(pyridine-3-carbonylamino)phenyl]methyl]phenyl] acetate (PubChem CID 19938116) has the molecular formula C29H24N2O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is [4-[(4-acetyloxyphenyl)-[2-(pyridine-3-carbonylamino)phenyl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(4-acetyloxyphenyl)-[2-(pyridine-3-carbonylamino)phenyl]methyl]phenyl] acetate
PubChem CID19938116
Molecular FormulaC29H24N2O5
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC Name[4-[(4-acetyloxyphenyl)-[2-(pyridine-3-carbonylamino)phenyl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccc2NC(=O)c2cccnc2)cc1
InChIInChI=1S/C29H24N2O5/c1-19(32)35-24-13-9-21(10-14-24)28(22-11-15-25(16-12-22)36-20(2)33)26-7-3-4-8-27(26)31-29(34)23-6-5-17-30-18-23/h3-18,28H,1-2H3,(H,31,34)
InChIKeyFFNPEQIMEJSMJX-UHFFFAOYSA-N
XLogP5.36
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-acetyloxyphenyl)-[2-(pyridine-3-carbonylamino)phenyl]methyl]phenyl] acetate?
The IUPAC name of [4-[(4-acetyloxyphenyl)-[2-(pyridine-3-carbonylamino)phenyl]methyl]phenyl] acetate (CID 19938116) is [4-[(4-acetyloxyphenyl)-[2-(pyridine-3-carbonylamino)phenyl]methyl]phenyl] acetate.
What is the SMILES notation for [4-[(4-acetyloxyphenyl)-[2-(pyridine-3-carbonylamino)phenyl]methyl]phenyl] acetate?
The canonical SMILES for [4-[(4-acetyloxyphenyl)-[2-(pyridine-3-carbonylamino)phenyl]methyl]phenyl] acetate is CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccc2NC(=O)c2cccnc2)cc1.
What is the InChIKey of [4-[(4-acetyloxyphenyl)-[2-(pyridine-3-carbonylamino)phenyl]methyl]phenyl] acetate?
The InChIKey is FFNPEQIMEJSMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O5/c1-19(32)35-24-13-9-21(10-14-24)28(22-11-15-25(16-12-22)36-20(2)33)26-7-3-4-8-27(26)31-29(34)23-6-5-17-30-18-23/h3-18,28H,1-2H3,(H,31,34).
What are the key properties of [4-[(4-acetyloxyphenyl)-[2-(pyridine-3-carbonylamino)phenyl]methyl]phenyl] acetate?
[4-[(4-acetyloxyphenyl)-[2-(pyridine-3-carbonylamino)phenyl]methyl]phenyl] acetate has a molecular weight of 480.52 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-acetyloxyphenyl)-[2-(pyridine-3-carbonylamino)phenyl]methyl]phenyl] acetate is sourced from PubChem (CID 19938116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).