[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate

C31H26N2O6 — CID 10324446

IUPAC[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(OC(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C31H26N2O6/c1-20(34)38-28-15-7-24(8-16-28)30(36)32-26-11-3-22(4-12-26)19-23-5-13-27(14-6-23)33-31(37)25-9-17-29(18-10-25)39-21(2)35/h3-18H,19H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyYJXZJNOHEMBYIQ-UHFFFAOYSA-N
MW522.56 g/mol
LogP5.63
Rot. Bonds8

About [4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate

[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 10324446) has the molecular formula C31H26N2O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is [4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID10324446
Molecular FormulaC31H26N2O6
Molecular Weight522.56 g/mol
Exact Mass522.18
IUPAC Name[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(OC(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C31H26N2O6/c1-20(34)38-28-15-7-24(8-16-28)30(36)32-26-11-3-22(4-12-26)19-23-5-13-27(14-6-23)33-31(37)25-9-17-29(18-10-25)39-21(2)35/h3-18H,19H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyYJXZJNOHEMBYIQ-UHFFFAOYSA-N
XLogP5.63
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate with MolForge

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Related Compounds

(4-benzamidophenyl) acetate
CID 34734144
4-(4-acetylphenoxy)-N-[4-[[4-(methylamino)phenyl]methyl]phenyl]benzamide
CID 23531471
[4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108743623
4-methyl-N-[4-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 2330632
[4-[[4-[(3-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]phenyl] acetate
CID 3881325
[4-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-chlorobenzamide
CID 70189284
4-methylsulfanyl-N-[4-[[4-[(4-methylsulfanylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 43980966
[4-[[4-(tert-butylsulfamoyl)phenyl]carbamoyl]phenyl] acetate
CID 1311332
[3-[[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928173
[4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate
CID 4048166
5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate
CID 54711888
[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl] acetate
CID 19760315

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate (CID 10324446) is [4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(OC(C)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is YJXZJNOHEMBYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O6/c1-20(34)38-28-15-7-24(8-16-28)30(36)32-26-11-3-22(4-12-26)19-23-5-13-27(14-6-23)33-31(37)25-9-17-29(18-10-25)39-21(2)35/h3-18H,19H2,1-2H3,(H,32,36)(H,33,37).
What are the key properties of [4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate?
[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 522.56 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 10324446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).