[3-[[2-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate

C26H21N3O4 — CID 108928052

IUPAC[3-[[2-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccccc2NC(=O)c2ccc(-n3cccc3)cc2)c1
InChIInChI=1S/C26H21N3O4/c1-18(30)33-22-8-6-7-20(17-22)26(32)28-24-10-3-2-9-23(24)27-25(31)19-11-13-21(14-12-19)29-15-4-5-16-29/h2-17H,1H3,(H,27,31)(H,28,32)
InChIKeyFXSSTAQTGABTCI-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.91
Rot. Bonds6

About [3-[[2-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate

[3-[[2-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108928052) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is [3-[[2-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
PubChem CID108928052
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name[3-[[2-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccccc2NC(=O)c2ccc(-n3cccc3)cc2)c1
InChIInChI=1S/C26H21N3O4/c1-18(30)33-22-8-6-7-20(17-22)26(32)28-24-10-3-2-9-23(24)27-25(31)19-11-13-21(14-12-19)29-15-4-5-16-29/h2-17H,1H3,(H,27,31)(H,28,32)
InChIKeyFXSSTAQTGABTCI-UHFFFAOYSA-N
XLogP4.91
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927976
[3-[[2-[(3-acetamidobenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928042
[3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108928061
[3-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927978
[3-[[2-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928011
[3-[[2-[(4-fluorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928571
[3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1342600
N-(2-cyanophenyl)-4-pyrrol-1-ylbenzamide
CID 110295266
[3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108928136
[3-[[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108928135
[3-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate
CID 108928122
N-[2-(propan-2-ylcarbamoylamino)phenyl]-4-pyrrol-1-ylbenzamide
CID 55964825

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[2-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate (CID 108928052) is [3-[[2-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[2-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2ccccc2NC(=O)c2ccc(-n3cccc3)cc2)c1.
What is the InChIKey of [3-[[2-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is FXSSTAQTGABTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-18(30)33-22-8-6-7-20(17-22)26(32)28-24-10-3-2-9-23(24)27-25(31)19-11-13-21(14-12-19)29-15-4-5-16-29/h2-17H,1H3,(H,27,31)(H,28,32).
What are the key properties of [3-[[2-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate?
[3-[[2-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 439.47 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108928052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).