benzyl 2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]propanoate

C23H19Cl2NO4 — CID 4066862

IUPACbenzyl 2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]propanoate
SMILESCC(Oc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H19Cl2NO4/c1-15(23(28)29-14-16-5-3-2-4-6-16)30-19-10-7-17(8-11-19)22(27)26-21-13-18(24)9-12-20(21)25/h2-13,15H,14H2,1H3,(H,26,27)
InChIKeyXZTXVVOWVJSITK-UHFFFAOYSA-N
MW444.31 g/mol
LogP5.76
Rot. Bonds7

About benzyl 2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]propanoate

benzyl 2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]propanoate (PubChem CID 4066862) has the molecular formula C23H19Cl2NO4 and a molecular weight of 444.31 g/mol. Its IUPAC name is benzyl 2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]propanoate.

Molecular Properties

Compound Namebenzyl 2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]propanoate
PubChem CID4066862
Molecular FormulaC23H19Cl2NO4
Molecular Weight444.31 g/mol
Exact Mass443.07
IUPAC Namebenzyl 2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]propanoate
SMILESCC(Oc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H19Cl2NO4/c1-15(23(28)29-14-16-5-3-2-4-6-16)30-19-10-7-17(8-11-19)22(27)26-21-13-18(24)9-12-20(21)25/h2-13,15H,14H2,1H3,(H,26,27)
InChIKeyXZTXVVOWVJSITK-UHFFFAOYSA-N
XLogP5.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.31
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]propanoate
CID 4064798
N-benzyl-4-[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]oxybenzamide
CID 1179514
benzyl 2-[4-[(2-ethoxyphenyl)carbamoyl]phenoxy]propanoate
CID 3410170
N-(2,5-dichlorophenyl)-4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]oxybenzamide
CID 4248246
N-(2,5-dichlorophenyl)-4-(difluoromethoxy)benzamide
CID 4846901
(2R)-N-(2,5-dichlorophenyl)-2-phenoxypropanamide
CID 7723452
(2-chlorophenyl)methyl 2-[4-[(2-ethylphenyl)carbamoyl]phenoxy]propanoate
CID 4231696
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
(2-chlorophenyl)methyl 2-[4-[(2,4,6-trichlorophenyl)carbamoyl]phenoxy]propanoate
CID 5084761
N-(2,5-dichlorophenyl)-4-methoxy-3-(2-phenoxypropanoylamino)benzamide
CID 2856840
N-(2,5-dichlorophenyl)benzamide;hydroiodide
CID 175991469
(2R)-N-(2,5-dichlorophenyl)-2-(4-propanoylphenoxy)propanamide
CID 8604763

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]propanoate?
The IUPAC name of benzyl 2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]propanoate (CID 4066862) is benzyl 2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]propanoate.
What is the SMILES notation for benzyl 2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]propanoate?
The canonical SMILES for benzyl 2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]propanoate is CC(Oc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]propanoate?
The InChIKey is XZTXVVOWVJSITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2NO4/c1-15(23(28)29-14-16-5-3-2-4-6-16)30-19-10-7-17(8-11-19)22(27)26-21-13-18(24)9-12-20(21)25/h2-13,15H,14H2,1H3,(H,26,27).
What are the key properties of benzyl 2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]propanoate?
benzyl 2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]propanoate has a molecular weight of 444.31 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]propanoate is sourced from PubChem (CID 4066862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).