[2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate

C22H18ClN3O4 — CID 19059171

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
SMILESO=C(COC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3O4/c23-16-8-12-18(13-9-16)24-20(27)14-30-21(28)15-6-10-19(11-7-15)26-22(29)25-17-4-2-1-3-5-17/h1-13H,14H2,(H,24,27)(H2,25,26,29)
InChIKeyCWDCCVUJUUMHTL-UHFFFAOYSA-N
MW423.86 g/mol
LogP4.78
Rot. Bonds6

About [2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate

[2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate (PubChem CID 19059171) has the molecular formula C22H18ClN3O4 and a molecular weight of 423.86 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
PubChem CID19059171
Molecular FormulaC22H18ClN3O4
Molecular Weight423.86 g/mol
Exact Mass423.10
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
SMILESO=C(COC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3O4/c23-16-8-12-18(13-9-16)24-20(27)14-30-21(28)15-6-10-19(11-7-15)26-22(29)25-17-4-2-1-3-5-17/h1-13H,14H2,(H,24,27)(H2,25,26,29)
InChIKeyCWDCCVUJUUMHTL-UHFFFAOYSA-N
XLogP4.78
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 724983
(2-anilino-2-oxoethyl) 4-iodobenzoate
CID 2505448
2-[2-(4-chloroanilino)-2-oxoethoxy]-N-phenylacetamide
CID 35270563
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-chlorobenzoate
CID 2444631
[2-(4-chloroanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 7574746
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-chlorobenzoate
CID 7797485
[2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate
CID 19059169
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-(4-chloroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723836
[2-(4-fluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 2606526

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate (CID 19059171) is [2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate is O=C(COC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate?
The InChIKey is CWDCCVUJUUMHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4/c23-16-8-12-18(13-9-16)24-20(27)14-30-21(28)15-6-10-19(11-7-15)26-22(29)25-17-4-2-1-3-5-17/h1-13H,14H2,(H,24,27)(H2,25,26,29).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate?
[2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate has a molecular weight of 423.86 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate is sourced from PubChem (CID 19059171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).