methyl N-[3-bromo-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl]carbamate

C17H17BrClNO3 — CID 126587713

IUPACmethyl N-[3-bromo-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl]carbamate
SMILESCCc1ccc(OCc2c(Br)cccc2NC(=O)OC)c(Cl)c1
InChIInChI=1S/C17H17BrClNO3/c1-3-11-7-8-16(14(19)9-11)23-10-12-13(18)5-4-6-15(12)20-17(21)22-2/h4-9H,3,10H2,1-2H3,(H,20,21)
InChIKeyVOBFSAHPZZVFTH-UHFFFAOYSA-N
MW398.68 g/mol
LogP5.42
Rot. Bonds5

About methyl N-[3-bromo-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl]carbamate

methyl N-[3-bromo-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl]carbamate (PubChem CID 126587713) has the molecular formula C17H17BrClNO3 and a molecular weight of 398.68 g/mol. Its IUPAC name is methyl N-[3-bromo-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-bromo-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl]carbamate
PubChem CID126587713
Molecular FormulaC17H17BrClNO3
Molecular Weight398.68 g/mol
Exact Mass397.01
IUPAC Namemethyl N-[3-bromo-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl]carbamate
SMILESCCc1ccc(OCc2c(Br)cccc2NC(=O)OC)c(Cl)c1
InChIInChI=1S/C17H17BrClNO3/c1-3-11-7-8-16(14(19)9-11)23-10-12-13(18)5-4-6-15(12)20-17(21)22-2/h4-9H,3,10H2,1-2H3,(H,20,21)
InChIKeyVOBFSAHPZZVFTH-UHFFFAOYSA-N
XLogP5.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[2-[(2-chloro-4-ethylphenoxy)methyl]-3-methylphenyl]carbamate
CID 126587706
methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamate
CID 129038513
methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-chlorophenyl]carbamate
CID 129038323
N-[2-[(2-bromo-4-ethylphenoxy)methyl]-3-methylphenyl]propanamide
CID 126588428
methyl N-[2-[(4-ethyl-2-fluorophenoxy)methyl]-3-iodophenyl]carbamate
CID 126588359
methyl N-[3-chloro-2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]phenyl]carbamate
CID 126588620
methyl N-[2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl]carbamate
CID 126588372
methyl N-[3-bromo-2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]carbamate;methyl N-[3-chloro-2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]carbamate;methyl N-[2-[(2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl]carbamate;methyl N-[2-[(2-ethyl-4-methylphenoxy)methyl]-3-iodophenyl]carbamate;methyl N-[2-[(2-ethyl-4-methylphenoxy)methyl]-3-methylphenyl]carbamate;methyl N-[2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]carbamate
CID 161466064
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649991
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]carbamothioate
CID 126587842
methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 126589168
O-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038444

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-bromo-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl]carbamate?
The IUPAC name of methyl N-[3-bromo-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl]carbamate (CID 126587713) is methyl N-[3-bromo-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-bromo-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-bromo-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl]carbamate is CCc1ccc(OCc2c(Br)cccc2NC(=O)OC)c(Cl)c1.
What is the InChIKey of methyl N-[3-bromo-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl]carbamate?
The InChIKey is VOBFSAHPZZVFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO3/c1-3-11-7-8-16(14(19)9-11)23-10-12-13(18)5-4-6-15(12)20-17(21)22-2/h4-9H,3,10H2,1-2H3,(H,20,21).
What are the key properties of methyl N-[3-bromo-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl]carbamate?
methyl N-[3-bromo-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl]carbamate has a molecular weight of 398.68 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-bromo-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl]carbamate is sourced from PubChem (CID 126587713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).