[3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate

C34H28N2O10 — CID 122548272

IUPAC[3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4cc(OC(C)=O)cc(OC(C)=O)c4)cc3)cc2)c1
InChIInChI=1S/C34H28N2O10/c1-19(37)43-29-13-25(14-30(17-29)44-20(2)38)33(41)35-27-9-5-23(6-10-27)24-7-11-28(12-8-24)36-34(42)26-15-31(45-21(3)39)18-32(16-26)46-22(4)40/h5-18H,1-4H3,(H,35,41)(H,36,42)
InChIKeyCCOJXDNRJDKBMY-UHFFFAOYSA-N
MW624.60 g/mol
LogP5.56
Rot. Bonds9

About [3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate

[3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 122548272) has the molecular formula C34H28N2O10 and a molecular weight of 624.60 g/mol. Its IUPAC name is [3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID122548272
Molecular FormulaC34H28N2O10
Molecular Weight624.60 g/mol
Exact Mass624.17
IUPAC Name[3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4cc(OC(C)=O)cc(OC(C)=O)c4)cc3)cc2)c1
InChIInChI=1S/C34H28N2O10/c1-19(37)43-29-13-25(14-30(17-29)44-20(2)38)33(41)35-27-9-5-23(6-10-27)24-7-11-28(12-8-24)36-34(42)26-15-31(45-21(3)39)18-32(16-26)46-22(4)40/h5-18H,1-4H3,(H,35,41)(H,36,42)
InChIKeyCCOJXDNRJDKBMY-UHFFFAOYSA-N
XLogP5.56
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.60
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3-acetyloxy-5-[(4-propan-2-ylphenyl)carbamoyl]phenyl] acetate
CID 2975179
(4-benzamidophenyl) acetate
CID 34734144
4-[[3-(4-acetyloxyphenyl)benzoyl]amino]benzoate
CID 2329700
[3-[[4-(propanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927681
[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate
CID 10324446
[4-[[4-[(3-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]phenyl] acetate
CID 3881325
N-[4-(4-acetylanilino)phenyl]-3,5-dimethoxybenzamide
CID 112988213
[3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927700
4-[(3,5-dimethoxybenzoyl)amino]benzoate
CID 3699347
[2,6-dichloro-4-[(4-hydroxyphenyl)carbamoyl]phenyl] acetate
CID 17361787
methyl 3,5-diacetyloxybenzoate
CID 7474700
[2,3-diacetyloxy-5-(phenylcarbamoyl)phenyl] acetate
CID 14793866

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate (CID 122548272) is [3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cc(OC(C)=O)cc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4cc(OC(C)=O)cc(OC(C)=O)c4)cc3)cc2)c1.
What is the InChIKey of [3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is CCOJXDNRJDKBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O10/c1-19(37)43-29-13-25(14-30(17-29)44-20(2)38)33(41)35-27-9-5-23(6-10-27)24-7-11-28(12-8-24)36-34(42)26-15-31(45-21(3)39)18-32(16-26)46-22(4)40/h5-18H,1-4H3,(H,35,41)(H,36,42).
What are the key properties of [3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate?
[3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 624.60 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 122548272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).