(2,6-dichlorophenyl)methyl 3-acetamidobenzoate

C16H13Cl2NO3 — CID 976117

IUPAC(2,6-dichlorophenyl)methyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C16H13Cl2NO3/c1-10(20)19-12-5-2-4-11(8-12)16(21)22-9-13-14(17)6-3-7-15(13)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyOOPHAFPIHVHJAJ-UHFFFAOYSA-N
MW338.19 g/mol
LogP4.31
Rot. Bonds4

About (2,6-dichlorophenyl)methyl 3-acetamidobenzoate

(2,6-dichlorophenyl)methyl 3-acetamidobenzoate (PubChem CID 976117) has the molecular formula C16H13Cl2NO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 3-acetamidobenzoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 3-acetamidobenzoate
PubChem CID976117
Molecular FormulaC16H13Cl2NO3
Molecular Weight338.19 g/mol
Exact Mass337.03
IUPAC Name(2,6-dichlorophenyl)methyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C16H13Cl2NO3/c1-10(20)19-12-5-2-4-11(8-12)16(21)22-9-13-14(17)6-3-7-15(13)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyOOPHAFPIHVHJAJ-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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Related Compounds

ethyl 3-acetamidobenzoate
CID 700589
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
(3-methyl-1,2-oxazol-5-yl)methyl 3-acetamidobenzoate
CID 18099607
(3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 1306190
(2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665539
(2,6-dichlorophenyl)methyl 3,4-dimethoxybenzoate
CID 925956
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 28566936
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2638255
(3-nitrophenyl)methyl 3-acetamidobenzoate
CID 2582139
(4-chlorophenyl) 3-acetamidobenzoate
CID 47098149
(3-chlorophenyl)methyl 3,5-diacetamidobenzoate
CID 30097917

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl 3-acetamidobenzoate?
The IUPAC name of (2,6-dichlorophenyl)methyl 3-acetamidobenzoate (CID 976117) is (2,6-dichlorophenyl)methyl 3-acetamidobenzoate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 3-acetamidobenzoate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCc2c(Cl)cccc2Cl)c1.
What is the InChIKey of (2,6-dichlorophenyl)methyl 3-acetamidobenzoate?
The InChIKey is OOPHAFPIHVHJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3/c1-10(20)19-12-5-2-4-11(8-12)16(21)22-9-13-14(17)6-3-7-15(13)18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of (2,6-dichlorophenyl)methyl 3-acetamidobenzoate?
(2,6-dichlorophenyl)methyl 3-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 (2,6-dichlorophenyl)methyl 3-acetamidobenzoate is sourced from PubChem (CID 976117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).