methyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-[2-chloro-5-[(E)-N-[(2-iodophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate

C27H26Cl2IN3O8 — CID 172955065

IUPACmethyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-[2-chloro-5-[(E)-N-[(2-iodophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate
SMILESCOC(=O)NOc1cc(/C(C)=N/OCc2ccccc2I)ccc1Cl.COC(=O)NOc1cc(C(C)=O)ccc1Cl
InChIInChI=1S/C17H16ClIN2O4.C10H10ClNO4/c1-11(20-24-10-13-5-3-4-6-15(13)19)12-7-8-14(18)16(9-12)25-21-17(22)23-2;1-6(13)7-3-4-8(11)9(5-7)16-12-10(14)15-2/h3-9H,10H2,1-2H3,(H,21,22);3-5H,1-2H3,(H,12,14)/b20-11+;
InChIKeyAYIXAPFSQMWZRF-DOELHFPHSA-N
MW718.33 g/mol
LogP6.73
Rot. Bonds9

About methyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-[2-chloro-5-[(E)-N-[(2-iodophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate

methyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-[2-chloro-5-[(E)-N-[(2-iodophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate (PubChem CID 172955065) has the molecular formula C27H26Cl2IN3O8 and a molecular weight of 718.33 g/mol. Its IUPAC name is methyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-[2-chloro-5-[(E)-N-[(2-iodophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate.

Molecular Properties

Compound Namemethyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-[2-chloro-5-[(E)-N-[(2-iodophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate
PubChem CID172955065
Molecular FormulaC27H26Cl2IN3O8
Molecular Weight718.33 g/mol
Exact Mass717.01
IUPAC Namemethyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-[2-chloro-5-[(E)-N-[(2-iodophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate
SMILESCOC(=O)NOc1cc(/C(C)=N/OCc2ccccc2I)ccc1Cl.COC(=O)NOc1cc(C(C)=O)ccc1Cl
InChIInChI=1S/C17H16ClIN2O4.C10H10ClNO4/c1-11(20-24-10-13-5-3-4-6-15(13)19)12-7-8-14(18)16(9-12)25-21-17(22)23-2;1-6(13)7-3-4-8(11)9(5-7)16-12-10(14)15-2/h3-9H,10H2,1-2H3,(H,21,22);3-5H,1-2H3,(H,12,14)/b20-11+;
InChIKeyAYIXAPFSQMWZRF-DOELHFPHSA-N
XLogP6.73
TPSA133.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.33
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-chloro-5-[N-[(2-methoxyphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate
CID 76755408
methyl N-[2-chloro-5-[C-methyl-N-[(2-methylphenyl)methoxy]carbonimidoyl]phenoxy]carbamate
CID 76755402
methyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 76755407
methyl N-[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate
CID 59549515
methyl N-[2-chloro-5-[(E)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate
CID 58308806
tert-butyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-(5-acetyl-2-chlorophenoxy)carbamate
CID 157292901
methyl N-[5-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate
CID 76755369
methyl N-[2-chloro-5-[C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate
CID 76755372
methyl N-[5-[N-[(3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate
CID 76755359
methyl N-[5-[(E)-N-[(3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate
CID 58308785
methyl N-(2,5-dichlorophenoxy)carbamate
CID 14391361
methyl N-[2-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate
CID 20667537

Frequently Asked Questions

What is the IUPAC name of methyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-[2-chloro-5-[(E)-N-[(2-iodophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate?
The IUPAC name of methyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-[2-chloro-5-[(E)-N-[(2-iodophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate (CID 172955065) is methyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-[2-chloro-5-[(E)-N-[(2-iodophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate.
What is the SMILES notation for methyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-[2-chloro-5-[(E)-N-[(2-iodophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate?
The canonical SMILES for methyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-[2-chloro-5-[(E)-N-[(2-iodophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate is COC(=O)NOc1cc(/C(C)=N/OCc2ccccc2I)ccc1Cl.COC(=O)NOc1cc(C(C)=O)ccc1Cl.
What is the InChIKey of methyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-[2-chloro-5-[(E)-N-[(2-iodophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate?
The InChIKey is AYIXAPFSQMWZRF-DOELHFPHSA-N. The full InChI is InChI=1S/C17H16ClIN2O4.C10H10ClNO4/c1-11(20-24-10-13-5-3-4-6-15(13)19)12-7-8-14(18)16(9-12)25-21-17(22)23-2;1-6(13)7-3-4-8(11)9(5-7)16-12-10(14)15-2/h3-9H,10H2,1-2H3,(H,21,22);3-5H,1-2H3,(H,12,14)/b20-11+;.
What are the key properties of methyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-[2-chloro-5-[(E)-N-[(2-iodophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate?
methyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-[2-chloro-5-[(E)-N-[(2-iodophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate has a molecular weight of 718.33 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-[2-chloro-5-[(E)-N-[(2-iodophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate is sourced from PubChem (CID 172955065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).