methyl 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoyloxy]but-3-enoate

C13H12Cl3NO4 — CID 14695579

IUPACmethyl 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoyloxy]but-3-enoate
SMILESC=C(C)C(OC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C(=O)OC
InChIInChI=1S/C13H12Cl3NO4/c1-6(2)11(12(18)20-3)21-13(19)17-10-8(15)4-7(14)5-9(10)16/h4-5,11H,1H2,2-3H3,(H,17,19)
InChIKeyMXQUWESGMBRMLH-UHFFFAOYSA-N
MW352.60 g/mol
LogP4.31
Rot. Bonds4

About methyl 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoyloxy]but-3-enoate

methyl 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoyloxy]but-3-enoate (PubChem CID 14695579) has the molecular formula C13H12Cl3NO4 and a molecular weight of 352.60 g/mol. Its IUPAC name is methyl 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoyloxy]but-3-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoyloxy]but-3-enoate
PubChem CID14695579
Molecular FormulaC13H12Cl3NO4
Molecular Weight352.60 g/mol
Exact Mass350.98
IUPAC Namemethyl 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoyloxy]but-3-enoate
SMILESC=C(C)C(OC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C(=O)OC
InChIInChI=1S/C13H12Cl3NO4/c1-6(2)11(12(18)20-3)21-13(19)17-10-8(15)4-7(14)5-9(10)16/h4-5,11H,1H2,2-3H3,(H,17,19)
InChIKeyMXQUWESGMBRMLH-UHFFFAOYSA-N
XLogP4.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.60
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 22150921
methyl 2-[(2-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 22150907
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-[(4-chloro-2-fluoro-5-propan-2-ylthiophen-3-yl)carbamoyloxy]-3-methylbut-3-enoate
CID 139744986
ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 57224086
2-[(3,4-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoic acid
CID 174279250
methyl 2-oxo-2-(2,4,6-trichloroanilino)acetate
CID 112683063
ethyl N-(2,4-dichloro-6-hydroxyphenyl)carbamate
CID 54000840
methyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate
CID 21247440
(2S)-2-amino-3-methyl-N-(2,4,6-trichlorophenyl)pentanamide
CID 61173513
(2,4,6-trichlorophenyl)thiourea
CID 2731098

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoyloxy]but-3-enoate?
The IUPAC name of methyl 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoyloxy]but-3-enoate (CID 14695579) is methyl 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoyloxy]but-3-enoate.
What is the SMILES notation for methyl 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoyloxy]but-3-enoate?
The canonical SMILES for methyl 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoyloxy]but-3-enoate is C=C(C)C(OC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoyloxy]but-3-enoate?
The InChIKey is MXQUWESGMBRMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3NO4/c1-6(2)11(12(18)20-3)21-13(19)17-10-8(15)4-7(14)5-9(10)16/h4-5,11H,1H2,2-3H3,(H,17,19).
What are the key properties of methyl 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoyloxy]but-3-enoate?
methyl 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoyloxy]but-3-enoate has a molecular weight of 352.60 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoyloxy]but-3-enoate is sourced from PubChem (CID 14695579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).