dimethyl 5-[3-[(4-chlorobenzoyl)amino]propanoyloxy]benzene-1,3-dicarboxylate

C20H18ClNO7 — CID 26683660

IUPACdimethyl 5-[3-[(4-chlorobenzoyl)amino]propanoyloxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)CCNC(=O)c2ccc(Cl)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C20H18ClNO7/c1-27-19(25)13-9-14(20(26)28-2)11-16(10-13)29-17(23)7-8-22-18(24)12-3-5-15(21)6-4-12/h3-6,9-11H,7-8H2,1-2H3,(H,22,24)
InChIKeyNJOLLVQLAKRPST-UHFFFAOYSA-N
MW419.82 g/mol
LogP2.64
Rot. Bonds7

About dimethyl 5-[3-[(4-chlorobenzoyl)amino]propanoyloxy]benzene-1,3-dicarboxylate

dimethyl 5-[3-[(4-chlorobenzoyl)amino]propanoyloxy]benzene-1,3-dicarboxylate (PubChem CID 26683660) has the molecular formula C20H18ClNO7 and a molecular weight of 419.82 g/mol. Its IUPAC name is dimethyl 5-[3-[(4-chlorobenzoyl)amino]propanoyloxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-[(4-chlorobenzoyl)amino]propanoyloxy]benzene-1,3-dicarboxylate
PubChem CID26683660
Molecular FormulaC20H18ClNO7
Molecular Weight419.82 g/mol
Exact Mass419.08
IUPAC Namedimethyl 5-[3-[(4-chlorobenzoyl)amino]propanoyloxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)CCNC(=O)c2ccc(Cl)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C20H18ClNO7/c1-27-19(25)13-9-14(20(26)28-2)11-16(10-13)29-17(23)7-8-22-18(24)12-3-5-15(21)6-4-12/h3-6,9-11H,7-8H2,1-2H3,(H,22,24)
InChIKeyNJOLLVQLAKRPST-UHFFFAOYSA-N
XLogP2.64
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[(4-chlorobenzoyl)amino]propanoylamino]benzoate
CID 7741241
methyl 4-[2-[(4-chlorobenzoyl)amino]ethoxy]benzoate
CID 14097617
4-chloro-N-(2-methoxyethyl)benzamide
CID 3457742
methyl 4-[3-(4-chlorophenyl)propanoyloxy]benzoate
CID 19221018
dimethyl 5-[3-[[benzyl(methyl)carbamoyl]amino]propanoyloxy]benzene-1,3-dicarboxylate
CID 56580203
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 8522923
(2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 18279335
(4-propoxyphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 26197497
4-chloro-N-[3-[methoxy(methyl)amino]-3-oxopropyl]benzamide
CID 18283094
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827110
methyl 3-[[4-(4-methoxyphenoxy)benzoyl]amino]propanoate
CID 46989444
(4-chlorophenyl) 3-[(2-chlorobenzoyl)amino]propanoate
CID 7900882

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-[(4-chlorobenzoyl)amino]propanoyloxy]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-[(4-chlorobenzoyl)amino]propanoyloxy]benzene-1,3-dicarboxylate (CID 26683660) is dimethyl 5-[3-[(4-chlorobenzoyl)amino]propanoyloxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-[(4-chlorobenzoyl)amino]propanoyloxy]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-[(4-chlorobenzoyl)amino]propanoyloxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(OC(=O)CCNC(=O)c2ccc(Cl)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[3-[(4-chlorobenzoyl)amino]propanoyloxy]benzene-1,3-dicarboxylate?
The InChIKey is NJOLLVQLAKRPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO7/c1-27-19(25)13-9-14(20(26)28-2)11-16(10-13)29-17(23)7-8-22-18(24)12-3-5-15(21)6-4-12/h3-6,9-11H,7-8H2,1-2H3,(H,22,24).
What are the key properties of dimethyl 5-[3-[(4-chlorobenzoyl)amino]propanoyloxy]benzene-1,3-dicarboxylate?
dimethyl 5-[3-[(4-chlorobenzoyl)amino]propanoyloxy]benzene-1,3-dicarboxylate has a molecular weight of 419.82 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-[(4-chlorobenzoyl)amino]propanoyloxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 26683660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).