methyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate

C13H13Cl2NO4 — CID 22150921

IUPACmethyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate
SMILESC=C(C)C(OC(=O)Nc1cc(Cl)ccc1Cl)C(=O)OC
InChIInChI=1S/C13H13Cl2NO4/c1-7(2)11(12(17)19-3)20-13(18)16-10-6-8(14)4-5-9(10)15/h4-6,11H,1H2,2-3H3,(H,16,18)
InChIKeyFZNKTYONYQKSIP-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.66
Rot. Bonds4

About methyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate

methyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate (PubChem CID 22150921) has the molecular formula C13H13Cl2NO4 and a molecular weight of 318.16 g/mol. Its IUPAC name is methyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate
PubChem CID22150921
Molecular FormulaC13H13Cl2NO4
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Namemethyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate
SMILESC=C(C)C(OC(=O)Nc1cc(Cl)ccc1Cl)C(=O)OC
InChIInChI=1S/C13H13Cl2NO4/c1-7(2)11(12(17)19-3)20-13(18)16-10-6-8(14)4-5-9(10)15/h4-6,11H,1H2,2-3H3,(H,16,18)
InChIKeyFZNKTYONYQKSIP-UHFFFAOYSA-N
XLogP3.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 57094728
methyl 2-[(2-bromo-4-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 22150898
methyl 2-[(2-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 22150907
ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 57224086
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
methyl 2-(2,5-dichloroanilino)-2-oxoacetate
CID 11543309
2-hydroxyethyl N-(2,5-dichlorophenyl)carbamate
CID 79346256
2-chloro-N-(2,5-dichlorophenyl)-3-oxobutanamide
CID 142639963
(3,5-dichlorophenyl) N-(2,5-dichlorophenyl)carbamate
CID 134103774
methyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate
CID 21247440
(2-amino-2-ethylbutyl) N-(2,5-dichlorophenyl)carbamate
CID 79337552
(3-amino-4-methoxyphenyl) N-(2,5-dichlorophenyl)carbamate
CID 70556220

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate?
The IUPAC name of methyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate (CID 22150921) is methyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate.
What is the SMILES notation for methyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate?
The canonical SMILES for methyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate is C=C(C)C(OC(=O)Nc1cc(Cl)ccc1Cl)C(=O)OC.
What is the InChIKey of methyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate?
The InChIKey is FZNKTYONYQKSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO4/c1-7(2)11(12(17)19-3)20-13(18)16-10-6-8(14)4-5-9(10)15/h4-6,11H,1H2,2-3H3,(H,16,18).
What are the key properties of methyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate?
methyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate has a molecular weight of 318.16 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate is sourced from PubChem (CID 22150921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).