benzyl 2,3,4,6-tetrachloro-5-[2-(dimethylamino)ethoxy]benzoate

C18H17Cl4NO3 — CID 88507924

IUPACbenzyl 2,3,4,6-tetrachloro-5-[2-(dimethylamino)ethoxy]benzoate
SMILESCN(C)CCOc1c(Cl)c(Cl)c(Cl)c(C(=O)OCc2ccccc2)c1Cl
InChIInChI=1S/C18H17Cl4NO3/c1-23(2)8-9-25-17-14(20)12(13(19)15(21)16(17)22)18(24)26-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyQYUVZRWBVWARKR-UHFFFAOYSA-N
MW437.15 g/mol
LogP5.60
Rot. Bonds7

About benzyl 2,3,4,6-tetrachloro-5-[2-(dimethylamino)ethoxy]benzoate

benzyl 2,3,4,6-tetrachloro-5-[2-(dimethylamino)ethoxy]benzoate (PubChem CID 88507924) has the molecular formula C18H17Cl4NO3 and a molecular weight of 437.15 g/mol. Its IUPAC name is benzyl 2,3,4,6-tetrachloro-5-[2-(dimethylamino)ethoxy]benzoate.

Molecular Properties

Compound Namebenzyl 2,3,4,6-tetrachloro-5-[2-(dimethylamino)ethoxy]benzoate
PubChem CID88507924
Molecular FormulaC18H17Cl4NO3
Molecular Weight437.15 g/mol
Exact Mass435.00
IUPAC Namebenzyl 2,3,4,6-tetrachloro-5-[2-(dimethylamino)ethoxy]benzoate
SMILESCN(C)CCOc1c(Cl)c(Cl)c(Cl)c(C(=O)OCc2ccccc2)c1Cl
InChIInChI=1S/C18H17Cl4NO3/c1-23(2)8-9-25-17-14(20)12(13(19)15(21)16(17)22)18(24)26-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyQYUVZRWBVWARKR-UHFFFAOYSA-N
XLogP5.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.15
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 2,6-dichloro-3-hydroxybenzoate
CID 23353668
2-(dimethylamino)ethyl N,N-dibenzylcarbamate;iodomethane
CID 21119463
benzyl 5-(dimethylamino)pentanoate
CID 66632292
2-(dimethylamino)ethyl 2-phenylacetate;hydrochloride
CID 2930131
2-(dimethylamino)ethyl anthracene-9-carboxylate
CID 71404240
(E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 112614363
benzyl 6-chloro-4-[(dimethylamino)methyl]-5-hydroxy-2,7-dimethyl-1H-indole-3-carboxylate
CID 163630390
benzyl N,N-dimethylcarbamate
CID 12963450
2-(dimethylamino)ethyl benzoate;hydroiodide
CID 2752377
benzyl benzoate
CID 2345
benzyl 2-(dimethylamino)benzoate
CID 58143131
benzyl N-[3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enyl]carbamate
CID 169472519

Frequently Asked Questions

What is the IUPAC name of benzyl 2,3,4,6-tetrachloro-5-[2-(dimethylamino)ethoxy]benzoate?
The IUPAC name of benzyl 2,3,4,6-tetrachloro-5-[2-(dimethylamino)ethoxy]benzoate (CID 88507924) is benzyl 2,3,4,6-tetrachloro-5-[2-(dimethylamino)ethoxy]benzoate.
What is the SMILES notation for benzyl 2,3,4,6-tetrachloro-5-[2-(dimethylamino)ethoxy]benzoate?
The canonical SMILES for benzyl 2,3,4,6-tetrachloro-5-[2-(dimethylamino)ethoxy]benzoate is CN(C)CCOc1c(Cl)c(Cl)c(Cl)c(C(=O)OCc2ccccc2)c1Cl.
What is the InChIKey of benzyl 2,3,4,6-tetrachloro-5-[2-(dimethylamino)ethoxy]benzoate?
The InChIKey is QYUVZRWBVWARKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl4NO3/c1-23(2)8-9-25-17-14(20)12(13(19)15(21)16(17)22)18(24)26-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3.
What are the key properties of benzyl 2,3,4,6-tetrachloro-5-[2-(dimethylamino)ethoxy]benzoate?
benzyl 2,3,4,6-tetrachloro-5-[2-(dimethylamino)ethoxy]benzoate has a molecular weight of 437.15 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3,4,6-tetrachloro-5-[2-(dimethylamino)ethoxy]benzoate is sourced from PubChem (CID 88507924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).