diethyl 2-[3-[2-[(4-chlorobenzoyl)-methylamino]phenyl]propyl]propanedioate

C24H28ClNO5 — CID 70551102

IUPACdiethyl 2-[3-[2-[(4-chlorobenzoyl)-methylamino]phenyl]propyl]propanedioate
SMILESCCOC(=O)C(CCCc1ccccc1N(C)C(=O)c1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C24H28ClNO5/c1-4-30-23(28)20(24(29)31-5-2)11-8-10-17-9-6-7-12-21(17)26(3)22(27)18-13-15-19(25)16-14-18/h6-7,9,12-16,20H,4-5,8,10-11H2,1-3H3
InChIKeyLEXBPJPREATJBQ-UHFFFAOYSA-N
MW445.94 g/mol
LogP4.68
Rot. Bonds10

About diethyl 2-[3-[2-[(4-chlorobenzoyl)-methylamino]phenyl]propyl]propanedioate

diethyl 2-[3-[2-[(4-chlorobenzoyl)-methylamino]phenyl]propyl]propanedioate (PubChem CID 70551102) has the molecular formula C24H28ClNO5 and a molecular weight of 445.94 g/mol. Its IUPAC name is diethyl 2-[3-[2-[(4-chlorobenzoyl)-methylamino]phenyl]propyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-[2-[(4-chlorobenzoyl)-methylamino]phenyl]propyl]propanedioate
PubChem CID70551102
Molecular FormulaC24H28ClNO5
Molecular Weight445.94 g/mol
Exact Mass445.17
IUPAC Namediethyl 2-[3-[2-[(4-chlorobenzoyl)-methylamino]phenyl]propyl]propanedioate
SMILESCCOC(=O)C(CCCc1ccccc1N(C)C(=O)c1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C24H28ClNO5/c1-4-30-23(28)20(24(29)31-5-2)11-8-10-17-9-6-7-12-21(17)26(3)22(27)18-13-15-19(25)16-14-18/h6-7,9,12-16,20H,4-5,8,10-11H2,1-3H3
InChIKeyLEXBPJPREATJBQ-UHFFFAOYSA-N
XLogP4.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.94
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
CID 54537439
diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
CID 2232654
methyl 4-[2-[(3-bromo-4-chlorobenzoyl)-methylamino]phenyl]butanoate
CID 68602620
N-[2-(3-aminopropyl)phenyl]-N-methylacetamide
CID 143582453
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
CID 14711442
ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate
CID 23047741
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921
5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid
CID 54177439
ethyl 2-acetyl-5-phenylpentanoate
CID 14921745
diethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate
CID 57317036
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
CID 101370684

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-[2-[(4-chlorobenzoyl)-methylamino]phenyl]propyl]propanedioate?
The IUPAC name of diethyl 2-[3-[2-[(4-chlorobenzoyl)-methylamino]phenyl]propyl]propanedioate (CID 70551102) is diethyl 2-[3-[2-[(4-chlorobenzoyl)-methylamino]phenyl]propyl]propanedioate.
What is the SMILES notation for diethyl 2-[3-[2-[(4-chlorobenzoyl)-methylamino]phenyl]propyl]propanedioate?
The canonical SMILES for diethyl 2-[3-[2-[(4-chlorobenzoyl)-methylamino]phenyl]propyl]propanedioate is CCOC(=O)C(CCCc1ccccc1N(C)C(=O)c1ccc(Cl)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-[2-[(4-chlorobenzoyl)-methylamino]phenyl]propyl]propanedioate?
The InChIKey is LEXBPJPREATJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO5/c1-4-30-23(28)20(24(29)31-5-2)11-8-10-17-9-6-7-12-21(17)26(3)22(27)18-13-15-19(25)16-14-18/h6-7,9,12-16,20H,4-5,8,10-11H2,1-3H3.
What are the key properties of diethyl 2-[3-[2-[(4-chlorobenzoyl)-methylamino]phenyl]propyl]propanedioate?
diethyl 2-[3-[2-[(4-chlorobenzoyl)-methylamino]phenyl]propyl]propanedioate has a molecular weight of 445.94 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-[2-[(4-chlorobenzoyl)-methylamino]phenyl]propyl]propanedioate is sourced from PubChem (CID 70551102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).