N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide

C18H15Cl2F2NO4 — CID 27286277

IUPACN-[3-chloro-4-(difluoromethoxy)phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C18H15Cl2F2NO4/c19-12-9-11(2-3-14(12)27-18(21)22)23-16(24)8-10-6-13(20)17-15(7-10)25-4-1-5-26-17/h2-3,6-7,9,18H,1,4-5,8H2,(H,23,24)
InChIKeyRIKURZHJFUNLFE-UHFFFAOYSA-N
MW418.22 g/mol
LogP4.94
Rot. Bonds5

About N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide

N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide (PubChem CID 27286277) has the molecular formula C18H15Cl2F2NO4 and a molecular weight of 418.22 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-(difluoromethoxy)phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
PubChem CID27286277
Molecular FormulaC18H15Cl2F2NO4
Molecular Weight418.22 g/mol
Exact Mass417.03
IUPAC NameN-[3-chloro-4-(difluoromethoxy)phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C18H15Cl2F2NO4/c19-12-9-11(2-3-14(12)27-18(21)22)23-16(24)8-10-6-13(20)17-15(7-10)25-4-1-5-26-17/h2-3,6-7,9,18H,1,4-5,8H2,(H,23,24)
InChIKeyRIKURZHJFUNLFE-UHFFFAOYSA-N
XLogP4.94
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.22
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide?
The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide (CID 27286277) is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide.
What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide?
The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide is O=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide?
The InChIKey is RIKURZHJFUNLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F2NO4/c19-12-9-11(2-3-14(12)27-18(21)22)23-16(24)8-10-6-13(20)17-15(7-10)25-4-1-5-26-17/h2-3,6-7,9,18H,1,4-5,8H2,(H,23,24).
What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide?
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide has a molecular weight of 418.22 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide is sourced from PubChem (CID 27286277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).