[3-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate

C24H21ClN2O4 — CID 108928122

IUPAC[3-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccccc2NC(=O)CCc2cccc(Cl)c2)c1
InChIInChI=1S/C24H21ClN2O4/c1-16(28)31-20-9-5-7-18(15-20)24(30)27-22-11-3-2-10-21(22)26-23(29)13-12-17-6-4-8-19(25)14-17/h2-11,14-15H,12-13H2,1H3,(H,26,29)(H,27,30)
InChIKeyVLVFSYUHQYYKEM-UHFFFAOYSA-N
MW436.90 g/mol
LogP5.09
Rot. Bonds7

About [3-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate

[3-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108928122) has the molecular formula C24H21ClN2O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is [3-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate
PubChem CID108928122
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC Name[3-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccccc2NC(=O)CCc2cccc(Cl)c2)c1
InChIInChI=1S/C24H21ClN2O4/c1-16(28)31-20-9-5-7-18(15-20)24(30)27-22-11-3-2-10-21(22)26-23(29)13-12-17-6-4-8-19(25)14-17/h2-11,14-15H,12-13H2,1H3,(H,26,29)(H,27,30)
InChIKeyVLVFSYUHQYYKEM-UHFFFAOYSA-N
XLogP5.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.09
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

[4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931073
[3-[[3-(3-phenylpropanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927865
[3-[[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108928034
[3-[[4-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate
CID 108927732
3-(3-chlorophenyl)-N-(2-hydroxyphenyl)propanamide
CID 47135378
[3-[[2-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927976
[3-[[2-[(3-acetamidobenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928042
2-[3-(3-chlorophenyl)propanoylamino]-N-methylbenzamide
CID 110606621
[3-[[3-(3-phenylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929114
[3-[[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108927499
[3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108928061
[3-[[3-[3-(4-methoxyphenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate
CID 108927930

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate (CID 108928122) is [3-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2ccccc2NC(=O)CCc2cccc(Cl)c2)c1.
What is the InChIKey of [3-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is VLVFSYUHQYYKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c1-16(28)31-20-9-5-7-18(15-20)24(30)27-22-11-3-2-10-21(22)26-23(29)13-12-17-6-4-8-19(25)14-17/h2-11,14-15H,12-13H2,1H3,(H,26,29)(H,27,30).
What are the key properties of [3-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate?
[3-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 436.90 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108928122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).