[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-chlorophenoxy)acetate

C22H18ClNO4 — CID 1193358

IUPAC[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-chlorophenoxy)acetate
SMILESCc1ccc(NC(=O)c2ccc(OC(=O)COc3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C22H18ClNO4/c1-15-5-9-18(10-6-15)24-22(26)16-7-11-19(12-8-16)28-21(25)14-27-20-4-2-3-17(23)13-20/h2-13H,14H2,1H3,(H,24,26)
InChIKeyNBNJMDYTGMFMFV-UHFFFAOYSA-N
MW395.84 g/mol
LogP4.89
Rot. Bonds6

About [4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-chlorophenoxy)acetate

[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-chlorophenoxy)acetate (PubChem CID 1193358) has the molecular formula C22H18ClNO4 and a molecular weight of 395.84 g/mol. Its IUPAC name is [4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-chlorophenoxy)acetate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-chlorophenoxy)acetate
PubChem CID1193358
Molecular FormulaC22H18ClNO4
Molecular Weight395.84 g/mol
Exact Mass395.09
IUPAC Name[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-chlorophenoxy)acetate
SMILESCc1ccc(NC(=O)c2ccc(OC(=O)COc3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C22H18ClNO4/c1-15-5-9-18(10-6-15)24-22(26)16-7-11-19(12-8-16)28-21(25)14-27-20-4-2-3-17(23)13-20/h2-13H,14H2,1H3,(H,24,26)
InChIKeyNBNJMDYTGMFMFV-UHFFFAOYSA-N
XLogP4.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-chlorophenoxy)acetate?
The IUPAC name of [4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-chlorophenoxy)acetate (CID 1193358) is [4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-chlorophenoxy)acetate.
What is the SMILES notation for [4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-chlorophenoxy)acetate?
The canonical SMILES for [4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-chlorophenoxy)acetate is Cc1ccc(NC(=O)c2ccc(OC(=O)COc3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-chlorophenoxy)acetate?
The InChIKey is NBNJMDYTGMFMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4/c1-15-5-9-18(10-6-15)24-22(26)16-7-11-19(12-8-16)28-21(25)14-27-20-4-2-3-17(23)13-20/h2-13H,14H2,1H3,(H,24,26).
What are the key properties of [4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-chlorophenoxy)acetate?
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-chlorophenoxy)acetate has a molecular weight of 395.84 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-chlorophenoxy)acetate is sourced from PubChem (CID 1193358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).