1-(2-chlorophenyl)ethyl N-[5-[4-[(2,6-difluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate

C27H23ClF2N2O4 — CID 22279554

IUPAC1-(2-chlorophenyl)ethyl N-[5-[4-[(2,6-difluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(COCc3c(F)cccc3F)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C27H23ClF2N2O4/c1-16-25(31-27(33)35-17(2)20-6-3-4-7-22(20)28)26(36-32-16)19-12-10-18(11-13-19)14-34-15-21-23(29)8-5-9-24(21)30/h3-13,17H,14-15H2,1-2H3,(H,31,33)
InChIKeyLULFXBCGUZOPFP-UHFFFAOYSA-N
MW512.94 g/mol
LogP7.61
Rot. Bonds8

About 1-(2-chlorophenyl)ethyl N-[5-[4-[(2,6-difluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate

1-(2-chlorophenyl)ethyl N-[5-[4-[(2,6-difluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 22279554) has the molecular formula C27H23ClF2N2O4 and a molecular weight of 512.94 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl N-[5-[4-[(2,6-difluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethyl N-[5-[4-[(2,6-difluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID22279554
Molecular FormulaC27H23ClF2N2O4
Molecular Weight512.94 g/mol
Exact Mass512.13
IUPAC Name1-(2-chlorophenyl)ethyl N-[5-[4-[(2,6-difluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(COCc3c(F)cccc3F)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C27H23ClF2N2O4/c1-16-25(31-27(33)35-17(2)20-6-3-4-7-22(20)28)26(36-32-16)19-12-10-18(11-13-19)14-34-15-21-23(29)8-5-9-24(21)30/h3-13,17H,14-15H2,1-2H3,(H,31,33)
InChIKeyLULFXBCGUZOPFP-UHFFFAOYSA-N
XLogP7.61
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.94
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl N-[5-[4-[(2,6-difluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 1-(2-chlorophenyl)ethyl N-[5-[4-[(2,6-difluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate (CID 22279554) is 1-(2-chlorophenyl)ethyl N-[5-[4-[(2,6-difluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl N-[5-[4-[(2,6-difluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 1-(2-chlorophenyl)ethyl N-[5-[4-[(2,6-difluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc(COCc3c(F)cccc3F)cc2)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)ethyl N-[5-[4-[(2,6-difluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is LULFXBCGUZOPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N2O4/c1-16-25(31-27(33)35-17(2)20-6-3-4-7-22(20)28)26(36-32-16)19-12-10-18(11-13-19)14-34-15-21-23(29)8-5-9-24(21)30/h3-13,17H,14-15H2,1-2H3,(H,31,33).
What are the key properties of 1-(2-chlorophenyl)ethyl N-[5-[4-[(2,6-difluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
1-(2-chlorophenyl)ethyl N-[5-[4-[(2,6-difluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 512.94 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethyl N-[5-[4-[(2,6-difluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 22279554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).