[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate

C22H17Cl2NO4 — CID 19180152

IUPAC[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)Oc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17Cl2NO4/c1-14-12-17(24)6-11-20(14)28-13-21(26)29-19-9-2-15(3-10-19)22(27)25-18-7-4-16(23)5-8-18/h2-12H,13H2,1H3,(H,25,27)
InChIKeyADPVLFRBWWSWTM-UHFFFAOYSA-N
MW430.29 g/mol
LogP5.54
Rot. Bonds6

About [4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate

[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 19180152) has the molecular formula C22H17Cl2NO4 and a molecular weight of 430.29 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID19180152
Molecular FormulaC22H17Cl2NO4
Molecular Weight430.29 g/mol
Exact Mass429.05
IUPAC Name[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)Oc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17Cl2NO4/c1-14-12-17(24)6-11-20(14)28-13-21(26)29-19-9-2-15(3-10-19)22(27)25-18-7-4-16(23)5-8-18/h2-12H,13H2,1H3,(H,25,27)
InChIKeyADPVLFRBWWSWTM-UHFFFAOYSA-N
XLogP5.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.29
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19179674
(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 917935
4-chloro-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide
CID 5182764
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3,4-dimethylphenoxy)acetate
CID 1193357
(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 832933
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
CID 19180132
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(4-methoxyphenoxy)acetate
CID 19179597
(4-acetamidophenyl) 2-(4-chlorophenoxy)acetate
CID 4938690
4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 17218208
[4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 4815623
[4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 35596221
N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 5186778

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate (CID 19180152) is [4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)Oc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is ADPVLFRBWWSWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO4/c1-14-12-17(24)6-11-20(14)28-13-21(26)29-19-9-2-15(3-10-19)22(27)25-18-7-4-16(23)5-8-18/h2-12H,13H2,1H3,(H,25,27).
What are the key properties of [4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 430.29 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 19180152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).