2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate

C12H13Cl2NO4 — CID 159240658

IUPAC2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate
SMILESCCC(=O)OCCOC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO4/c1-2-11(16)18-5-6-19-12(17)15-8-3-4-9(13)10(14)7-8/h3-4,7H,2,5-6H2,1H3,(H,15,17)
InChIKeyBTVIKUZEYDTESO-UHFFFAOYSA-N
MW306.15 g/mol
LogP3.50
Rot. Bonds5

About 2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate

2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate (PubChem CID 159240658) has the molecular formula C12H13Cl2NO4 and a molecular weight of 306.15 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate
PubChem CID159240658
Molecular FormulaC12H13Cl2NO4
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate
SMILESCCC(=O)OCCOC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO4/c1-2-11(16)18-5-6-19-12(17)15-8-3-4-9(13)10(14)7-8/h3-4,7H,2,5-6H2,1H3,(H,15,17)
InChIKeyBTVIKUZEYDTESO-UHFFFAOYSA-N
XLogP3.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate
CID 159240660
2-(propan-2-ylamino)ethyl N-(3,4-dichlorophenyl)carbamate
CID 79337426
2-[2-[(3,4-dichlorophenyl)carbamoyloxy]ethoxy]-2-oxoethanesulfonic acid;2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 2-methylsulfonylacetate;N-(oxomethylidene)sulfamoyl chloride
CID 159177232
[(E)-but-2-enyl] N-(3,4-dichlorophenyl)carbamate
CID 134122952
2-(2,4-dibromophenoxy)ethyl N-(3,4-dichlorophenyl)carbamate
CID 2244801
2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl N-(3,4-dichlorophenyl)carbamate
CID 27378837
2-aminoethyl N-(3-chloro-4-methylphenyl)carbamate
CID 79336918
2-hydroxyethyl N-(4-acetamido-3-chlorophenyl)carbamate
CID 79349658
ethyl N-(3-chloro-4-hydroxyphenyl)carbamate
CID 64787909
2-chloroethyl N-[3-chloro-4-(2-chloroethyl)phenyl]carbamate
CID 173171324
butyl N-(3-chloro-4-methoxyphenyl)carbamate
CID 19174402
(2,4-dichlorophenyl)methyl N-(3,4-dichlorophenyl)carbamate
CID 27102174

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate?
The IUPAC name of 2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate (CID 159240658) is 2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate?
The canonical SMILES for 2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate is CCC(=O)OCCOC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate?
The InChIKey is BTVIKUZEYDTESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4/c1-2-11(16)18-5-6-19-12(17)15-8-3-4-9(13)10(14)7-8/h3-4,7H,2,5-6H2,1H3,(H,15,17).
What are the key properties of 2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate?
2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate has a molecular weight of 306.15 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate is sourced from PubChem (CID 159240658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).