methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate

C18H20INO3 — CID 129038436

IUPACmethyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(I)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C18H20INO3/c1-11-8-13(3)17(9-12(11)2)23-10-14-15(19)6-5-7-16(14)20-18(21)22-4/h5-9H,10H2,1-4H3,(H,20,21)
InChIKeyLYPLWXOOVSQWAW-UHFFFAOYSA-N
MW425.27 g/mol
LogP4.97
Rot. Bonds4

About methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate

methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate (PubChem CID 129038436) has the molecular formula C18H20INO3 and a molecular weight of 425.27 g/mol. Its IUPAC name is methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate
PubChem CID129038436
Molecular FormulaC18H20INO3
Molecular Weight425.27 g/mol
Exact Mass425.05
IUPAC Namemethyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(I)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C18H20INO3/c1-11-8-13(3)17(9-12(11)2)23-10-14-15(19)6-5-7-16(14)20-18(21)22-4/h5-9H,10H2,1-4H3,(H,20,21)
InChIKeyLYPLWXOOVSQWAW-UHFFFAOYSA-N
XLogP4.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038441
O-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038580
S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate
CID 126588855
methyl N-[2-[(4-ethyl-2-fluorophenoxy)methyl]-3-iodophenyl]carbamate
CID 126588359
methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamate
CID 129038513
fluoromethyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]carbamate
CID 126589277
methyl N-[3-chloro-2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]phenyl]carbamate
CID 126588620
O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate
CID 126587747
methyl N-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate;methyl N-[3-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate
CID 158986536
methyl N-[3-bromo-2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate;methyl N-[3-chloro-2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate;methyl N-[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]carbamate;methyl N-[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamate;methyl N-[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]carbamate;methyl N-[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate
CID 159792954
O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038535
O-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate
CID 129038550

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate?
The IUPAC name of methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate (CID 129038436) is methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate is COC(=O)Nc1cccc(I)c1COc1cc(C)c(C)cc1C.
What is the InChIKey of methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate?
The InChIKey is LYPLWXOOVSQWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20INO3/c1-11-8-13(3)17(9-12(11)2)23-10-14-15(19)6-5-7-16(14)20-18(21)22-4/h5-9H,10H2,1-4H3,(H,20,21).
What are the key properties of methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate?
methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate has a molecular weight of 425.27 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate is sourced from PubChem (CID 129038436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).