(3,4-dichlorophenyl)methyl 4-acetamidobenzoate

C16H13Cl2NO3 — CID 891442

IUPAC(3,4-dichlorophenyl)methyl 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H13Cl2NO3/c1-10(20)19-13-5-3-12(4-6-13)16(21)22-9-11-2-7-14(17)15(18)8-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyQUIBTSSQCJXKHN-UHFFFAOYSA-N
MW338.19 g/mol
LogP4.31
Rot. Bonds4

About (3,4-dichlorophenyl)methyl 4-acetamidobenzoate

(3,4-dichlorophenyl)methyl 4-acetamidobenzoate (PubChem CID 891442) has the molecular formula C16H13Cl2NO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl 4-acetamidobenzoate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl 4-acetamidobenzoate
PubChem CID891442
Molecular FormulaC16H13Cl2NO3
Molecular Weight338.19 g/mol
Exact Mass337.03
IUPAC Name(3,4-dichlorophenyl)methyl 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H13Cl2NO3/c1-10(20)19-13-5-3-12(4-6-13)16(21)22-9-11-2-7-14(17)15(18)8-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyQUIBTSSQCJXKHN-UHFFFAOYSA-N
XLogP4.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl 4-acetamidobenzoate?
The IUPAC name of (3,4-dichlorophenyl)methyl 4-acetamidobenzoate (CID 891442) is (3,4-dichlorophenyl)methyl 4-acetamidobenzoate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl 4-acetamidobenzoate?
The canonical SMILES for (3,4-dichlorophenyl)methyl 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (3,4-dichlorophenyl)methyl 4-acetamidobenzoate?
The InChIKey is QUIBTSSQCJXKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3/c1-10(20)19-13-5-3-12(4-6-13)16(21)22-9-11-2-7-14(17)15(18)8-11/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of (3,4-dichlorophenyl)methyl 4-acetamidobenzoate?
(3,4-dichlorophenyl)methyl 4-acetamidobenzoate has a molecular weight of 338.19 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl 4-acetamidobenzoate is sourced from PubChem (CID 891442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).