(3-chlorophenyl)methyl 3,5-diacetamidobenzoate

C18H17ClN2O4 — CID 30097917

IUPAC(3-chlorophenyl)methyl 3,5-diacetamidobenzoate
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCc2cccc(Cl)c2)c1
InChIInChI=1S/C18H17ClN2O4/c1-11(22)20-16-7-14(8-17(9-16)21-12(2)23)18(24)25-10-13-4-3-5-15(19)6-13/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyDEIKDJSBAKQMPZ-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.61
Rot. Bonds5

About (3-chlorophenyl)methyl 3,5-diacetamidobenzoate

(3-chlorophenyl)methyl 3,5-diacetamidobenzoate (PubChem CID 30097917) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 3,5-diacetamidobenzoate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 3,5-diacetamidobenzoate
PubChem CID30097917
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name(3-chlorophenyl)methyl 3,5-diacetamidobenzoate
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCc2cccc(Cl)c2)c1
InChIInChI=1S/C18H17ClN2O4/c1-11(22)20-16-7-14(8-17(9-16)21-12(2)23)18(24)25-10-13-4-3-5-15(19)6-13/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyDEIKDJSBAKQMPZ-UHFFFAOYSA-N
XLogP3.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

argon;(3-chlorophenyl)methyl benzoate
CID 174492322
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
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CID 61320679
(3-chlorophenyl)methyl 3-[(4-methoxybenzoyl)amino]benzoate
CID 1305098
(3-chlorophenyl)methyl 3-(aminomethyl)benzoate
CID 65127479
(3-chlorophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
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(3-chlorophenyl)methyl 3-methoxybenzoate
CID 91715053
(3-chlorophenyl)methyl 4-fluoro-3-methylbenzoate
CID 65124799
(3-chlorophenyl)methyl 2-acetamido-1,3-thiazole-4-carboxylate
CID 46604902
4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735460
(3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate
CID 29358656
(2,6-dichlorophenyl)methyl 3-acetamidobenzoate
CID 976117

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 3,5-diacetamidobenzoate?
The IUPAC name of (3-chlorophenyl)methyl 3,5-diacetamidobenzoate (CID 30097917) is (3-chlorophenyl)methyl 3,5-diacetamidobenzoate.
What is the SMILES notation for (3-chlorophenyl)methyl 3,5-diacetamidobenzoate?
The canonical SMILES for (3-chlorophenyl)methyl 3,5-diacetamidobenzoate is CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCc2cccc(Cl)c2)c1.
What is the InChIKey of (3-chlorophenyl)methyl 3,5-diacetamidobenzoate?
The InChIKey is DEIKDJSBAKQMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-11(22)20-16-7-14(8-17(9-16)21-12(2)23)18(24)25-10-13-4-3-5-15(19)6-13/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of (3-chlorophenyl)methyl 3,5-diacetamidobenzoate?
(3-chlorophenyl)methyl 3,5-diacetamidobenzoate has a molecular weight of 360.80 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 3,5-diacetamidobenzoate is sourced from PubChem (CID 30097917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).