chloromethyl N-[3-[2-[[3-(2-cyclopropylcyclopropyl)phenoxy]methyl]phenyl]-3-methoxyimino-2-oxopropyl]carbamate

C25H27ClN2O5 — CID 154452040

IUPACchloromethyl N-[3-[2-[[3-(2-cyclopropylcyclopropyl)phenoxy]methyl]phenyl]-3-methoxyimino-2-oxopropyl]carbamate
SMILESCON=C(C(=O)CNC(=O)OCCl)c1ccccc1COc1cccc(C2CC2C2CC2)c1
InChIInChI=1S/C25H27ClN2O5/c1-31-28-24(23(29)13-27-25(30)33-15-26)20-8-3-2-5-18(20)14-32-19-7-4-6-17(11-19)22-12-21(22)16-9-10-16/h2-8,11,16,21-22H,9-10,12-15H2,1H3,(H,27,30)
InChIKeyZHHJNACPBRGUJP-UHFFFAOYSA-N
MW470.95 g/mol
LogP4.62
Rot. Bonds11

About chloromethyl N-[3-[2-[[3-(2-cyclopropylcyclopropyl)phenoxy]methyl]phenyl]-3-methoxyimino-2-oxopropyl]carbamate

chloromethyl N-[3-[2-[[3-(2-cyclopropylcyclopropyl)phenoxy]methyl]phenyl]-3-methoxyimino-2-oxopropyl]carbamate (PubChem CID 154452040) has the molecular formula C25H27ClN2O5 and a molecular weight of 470.95 g/mol. Its IUPAC name is chloromethyl N-[3-[2-[[3-(2-cyclopropylcyclopropyl)phenoxy]methyl]phenyl]-3-methoxyimino-2-oxopropyl]carbamate.

Molecular Properties

Compound Namechloromethyl N-[3-[2-[[3-(2-cyclopropylcyclopropyl)phenoxy]methyl]phenyl]-3-methoxyimino-2-oxopropyl]carbamate
PubChem CID154452040
Molecular FormulaC25H27ClN2O5
Molecular Weight470.95 g/mol
Exact Mass470.16
IUPAC Namechloromethyl N-[3-[2-[[3-(2-cyclopropylcyclopropyl)phenoxy]methyl]phenyl]-3-methoxyimino-2-oxopropyl]carbamate
SMILESCON=C(C(=O)CNC(=O)OCCl)c1ccccc1COc1cccc(C2CC2C2CC2)c1
InChIInChI=1S/C25H27ClN2O5/c1-31-28-24(23(29)13-27-25(30)33-15-26)20-8-3-2-5-18(20)14-32-19-7-4-6-17(11-19)22-12-21(22)16-9-10-16/h2-8,11,16,21-22H,9-10,12-15H2,1H3,(H,27,30)
InChIKeyZHHJNACPBRGUJP-UHFFFAOYSA-N
XLogP4.62
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.95
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloromethyl N-[3-[2-[[3-(2-cyclopropylcyclopropyl)phenoxy]methyl]phenyl]-3-methoxyimino-2-oxopropyl]carbamate?
The IUPAC name of chloromethyl N-[3-[2-[[3-(2-cyclopropylcyclopropyl)phenoxy]methyl]phenyl]-3-methoxyimino-2-oxopropyl]carbamate (CID 154452040) is chloromethyl N-[3-[2-[[3-(2-cyclopropylcyclopropyl)phenoxy]methyl]phenyl]-3-methoxyimino-2-oxopropyl]carbamate.
What is the SMILES notation for chloromethyl N-[3-[2-[[3-(2-cyclopropylcyclopropyl)phenoxy]methyl]phenyl]-3-methoxyimino-2-oxopropyl]carbamate?
The canonical SMILES for chloromethyl N-[3-[2-[[3-(2-cyclopropylcyclopropyl)phenoxy]methyl]phenyl]-3-methoxyimino-2-oxopropyl]carbamate is CON=C(C(=O)CNC(=O)OCCl)c1ccccc1COc1cccc(C2CC2C2CC2)c1.
What is the InChIKey of chloromethyl N-[3-[2-[[3-(2-cyclopropylcyclopropyl)phenoxy]methyl]phenyl]-3-methoxyimino-2-oxopropyl]carbamate?
The InChIKey is ZHHJNACPBRGUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O5/c1-31-28-24(23(29)13-27-25(30)33-15-26)20-8-3-2-5-18(20)14-32-19-7-4-6-17(11-19)22-12-21(22)16-9-10-16/h2-8,11,16,21-22H,9-10,12-15H2,1H3,(H,27,30).
What are the key properties of chloromethyl N-[3-[2-[[3-(2-cyclopropylcyclopropyl)phenoxy]methyl]phenyl]-3-methoxyimino-2-oxopropyl]carbamate?
chloromethyl N-[3-[2-[[3-(2-cyclopropylcyclopropyl)phenoxy]methyl]phenyl]-3-methoxyimino-2-oxopropyl]carbamate has a molecular weight of 470.95 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl N-[3-[2-[[3-(2-cyclopropylcyclopropyl)phenoxy]methyl]phenyl]-3-methoxyimino-2-oxopropyl]carbamate is sourced from PubChem (CID 154452040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).