benzyl N-[3-[2-[(2-chloro-4-fluorophenyl)methoxymethyl]morpholin-4-yl]-3-oxopropyl]carbamate

C23H26ClFN2O5 — CID 46704992

IUPACbenzyl N-[3-[2-[(2-chloro-4-fluorophenyl)methoxymethyl]morpholin-4-yl]-3-oxopropyl]carbamate
SMILESO=C(NCCC(=O)N1CCOC(COCc2ccc(F)cc2Cl)C1)OCc1ccccc1
InChIInChI=1S/C23H26ClFN2O5/c24-21-12-19(25)7-6-18(21)15-30-16-20-13-27(10-11-31-20)22(28)8-9-26-23(29)32-14-17-4-2-1-3-5-17/h1-7,12,20H,8-11,13-16H2,(H,26,29)
InChIKeyHMDRJIWOVGMTMO-UHFFFAOYSA-N
MW464.92 g/mol
LogP3.54
Rot. Bonds9

About benzyl N-[3-[2-[(2-chloro-4-fluorophenyl)methoxymethyl]morpholin-4-yl]-3-oxopropyl]carbamate

benzyl N-[3-[2-[(2-chloro-4-fluorophenyl)methoxymethyl]morpholin-4-yl]-3-oxopropyl]carbamate (PubChem CID 46704992) has the molecular formula C23H26ClFN2O5 and a molecular weight of 464.92 g/mol. Its IUPAC name is benzyl N-[3-[2-[(2-chloro-4-fluorophenyl)methoxymethyl]morpholin-4-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[2-[(2-chloro-4-fluorophenyl)methoxymethyl]morpholin-4-yl]-3-oxopropyl]carbamate
PubChem CID46704992
Molecular FormulaC23H26ClFN2O5
Molecular Weight464.92 g/mol
Exact Mass464.15
IUPAC Namebenzyl N-[3-[2-[(2-chloro-4-fluorophenyl)methoxymethyl]morpholin-4-yl]-3-oxopropyl]carbamate
SMILESO=C(NCCC(=O)N1CCOC(COCc2ccc(F)cc2Cl)C1)OCc1ccccc1
InChIInChI=1S/C23H26ClFN2O5/c24-21-12-19(25)7-6-18(21)15-30-16-20-13-27(10-11-31-20)22(28)8-9-26-23(29)32-14-17-4-2-1-3-5-17/h1-7,12,20H,8-11,13-16H2,(H,26,29)
InChIKeyHMDRJIWOVGMTMO-UHFFFAOYSA-N
XLogP3.54
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.92
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-[(2-chloro-4-fluorophenyl)methoxymethyl]morpholin-4-yl]-3-oxopropyl]carbamate?
The IUPAC name of benzyl N-[3-[2-[(2-chloro-4-fluorophenyl)methoxymethyl]morpholin-4-yl]-3-oxopropyl]carbamate (CID 46704992) is benzyl N-[3-[2-[(2-chloro-4-fluorophenyl)methoxymethyl]morpholin-4-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-[3-[2-[(2-chloro-4-fluorophenyl)methoxymethyl]morpholin-4-yl]-3-oxopropyl]carbamate?
The canonical SMILES for benzyl N-[3-[2-[(2-chloro-4-fluorophenyl)methoxymethyl]morpholin-4-yl]-3-oxopropyl]carbamate is O=C(NCCC(=O)N1CCOC(COCc2ccc(F)cc2Cl)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[2-[(2-chloro-4-fluorophenyl)methoxymethyl]morpholin-4-yl]-3-oxopropyl]carbamate?
The InChIKey is HMDRJIWOVGMTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O5/c24-21-12-19(25)7-6-18(21)15-30-16-20-13-27(10-11-31-20)22(28)8-9-26-23(29)32-14-17-4-2-1-3-5-17/h1-7,12,20H,8-11,13-16H2,(H,26,29).
What are the key properties of benzyl N-[3-[2-[(2-chloro-4-fluorophenyl)methoxymethyl]morpholin-4-yl]-3-oxopropyl]carbamate?
benzyl N-[3-[2-[(2-chloro-4-fluorophenyl)methoxymethyl]morpholin-4-yl]-3-oxopropyl]carbamate has a molecular weight of 464.92 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[2-[(2-chloro-4-fluorophenyl)methoxymethyl]morpholin-4-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 46704992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).