[3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate

C23H20N2O6 — CID 108928793

IUPAC[3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2ccccc2NC(=O)c2cc(O)cc(O)c2)c1
InChIInChI=1S/C23H20N2O6/c1-14(26)31-20-7-4-6-15(11-20)22(29)24-13-16-5-2-3-8-21(16)25-23(30)17-9-18(27)12-19(28)10-17/h2-12,27-28H,13H2,1H3,(H,24,29)(H,25,30)
InChIKeyAVMXIMKAQLZECT-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.21
Rot. Bonds6

About [3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate

[3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate (PubChem CID 108928793) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is [3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
PubChem CID108928793
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name[3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2ccccc2NC(=O)c2cc(O)cc(O)c2)c1
InChIInChI=1S/C23H20N2O6/c1-14(26)31-20-7-4-6-15(11-20)22(29)24-13-16-5-2-3-8-21(16)25-23(30)17-9-18(27)12-19(28)10-17/h2-12,27-28H,13H2,1H3,(H,24,29)(H,25,30)
InChIKeyAVMXIMKAQLZECT-UHFFFAOYSA-N
XLogP3.21
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2-[(4-fluorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928571
[3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928561
[3-[[2-[(2-phenoxyacetyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928735
[3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928711
[3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928616
[3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928778
[3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928766
[3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928840
[3-[2-[(3-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537519
[3-[[2-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928633
[3-[[2-[[(E)-3-cyclohexylprop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928917
[3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108928061

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate (CID 108928793) is [3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCc2ccccc2NC(=O)c2cc(O)cc(O)c2)c1.
What is the InChIKey of [3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate?
The InChIKey is AVMXIMKAQLZECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-14(26)31-20-7-4-6-15(11-20)22(29)24-13-16-5-2-3-8-21(16)25-23(30)17-9-18(27)12-19(28)10-17/h2-12,27-28H,13H2,1H3,(H,24,29)(H,25,30).
What are the key properties of [3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate?
[3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate has a molecular weight of 420.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108928793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).