[3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate

C23H18Cl2N2O4 — CID 108928561

IUPAC[3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2ccccc2NC(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C23H18Cl2N2O4/c1-14(28)31-18-7-4-6-15(11-18)22(29)26-13-17-5-2-3-8-21(17)27-23(30)16-9-10-19(24)20(25)12-16/h2-12H,13H2,1H3,(H,26,29)(H,27,30)
InChIKeyLUJVIZQKBFNVPZ-UHFFFAOYSA-N
MW457.31 g/mol
LogP5.10
Rot. Bonds6

About [3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate

[3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate (PubChem CID 108928561) has the molecular formula C23H18Cl2N2O4 and a molecular weight of 457.31 g/mol. Its IUPAC name is [3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
PubChem CID108928561
Molecular FormulaC23H18Cl2N2O4
Molecular Weight457.31 g/mol
Exact Mass456.06
IUPAC Name[3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2ccccc2NC(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C23H18Cl2N2O4/c1-14(28)31-18-7-4-6-15(11-18)22(29)26-13-17-5-2-3-8-21(17)27-23(30)16-9-10-19(24)20(25)12-16/h2-12H,13H2,1H3,(H,26,29)(H,27,30)
InChIKeyLUJVIZQKBFNVPZ-UHFFFAOYSA-N
XLogP5.10
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.31
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928793
[3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928711
[4-[[2-[[(3,4-dichlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931501
[3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928778
[3-[[2-[(2-phenoxyacetyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928735
[3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928766
3,4-dichloro-N-[2-(methylaminomethyl)phenyl]benzamide
CID 43600909
[3-[[2-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928633
[3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928616
[3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928840
3,4-dichloro-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]benzamide
CID 108933986

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate (CID 108928561) is [3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCc2ccccc2NC(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of [3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate?
The InChIKey is LUJVIZQKBFNVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O4/c1-14(28)31-18-7-4-6-15(11-18)22(29)26-13-17-5-2-3-8-21(17)27-23(30)16-9-10-19(24)20(25)12-16/h2-12H,13H2,1H3,(H,26,29)(H,27,30).
What are the key properties of [3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate?
[3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate has a molecular weight of 457.31 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108928561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).