[3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate

C23H19ClN2O4 — CID 108928977

IUPAC[3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(CNC(=O)c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C23H19ClN2O4/c1-15(27)30-21-7-3-5-18(13-21)23(29)26-20-6-2-4-16(12-20)14-25-22(28)17-8-10-19(24)11-9-17/h2-13H,14H2,1H3,(H,25,28)(H,26,29)
InChIKeyBHCCOBOBTKIUSB-UHFFFAOYSA-N
MW422.87 g/mol
LogP4.45
Rot. Bonds6

About [3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate

[3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108928977) has the molecular formula C23H19ClN2O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is [3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID108928977
Molecular FormulaC23H19ClN2O4
Molecular Weight422.87 g/mol
Exact Mass422.10
IUPAC Name[3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(CNC(=O)c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C23H19ClN2O4/c1-15(27)30-21-7-3-5-18(13-21)23(29)26-20-6-2-4-16(12-20)14-25-22(28)17-8-10-19(24)11-9-17/h2-13H,14H2,1H3,(H,25,28)(H,26,29)
InChIKeyBHCCOBOBTKIUSB-UHFFFAOYSA-N
XLogP4.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.45
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-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929113
[3-[[3-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929034
[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929186
[3-[[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928447
[3-[[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929211
[3-[[3-(3-phenylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929114
[3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929018
[3-[[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928173
[3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929319
[3-[[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927723
[3-[[3-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929200
[3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928317

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate (CID 108928977) is [3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2cccc(CNC(=O)c3ccc(Cl)cc3)c2)c1.
What is the InChIKey of [3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is BHCCOBOBTKIUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4/c1-15(27)30-21-7-3-5-18(13-21)23(29)26-20-6-2-4-16(12-20)14-25-22(28)17-8-10-19(24)11-9-17/h2-13H,14H2,1H3,(H,25,28)(H,26,29).
What are the key properties of [3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate?
[3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 422.87 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108928977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).