(2Z)-1-cyclohexyl-2-[7-(difluoromethoxy)-2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene]ethanone

C19H23F2NO3 — CID 59717651

IUPAC(2Z)-1-cyclohexyl-2-[7-(difluoromethoxy)-2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene]ethanone
SMILESCC1(C)N/C(=C\C(=O)C2CCCCC2)c2ccc(OC(F)F)cc2O1
InChIInChI=1S/C19H23F2NO3/c1-19(2)22-15(11-16(23)12-6-4-3-5-7-12)14-9-8-13(24-18(20)21)10-17(14)25-19/h8-12,18,22H,3-7H2,1-2H3/b15-11-
InChIKeyOMSISUCHSUYJQU-PTNGSMBKSA-N
MW351.39 g/mol
LogP4.50
Rot. Bonds4

About (2Z)-1-cyclohexyl-2-[7-(difluoromethoxy)-2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene]ethanone

(2Z)-1-cyclohexyl-2-[7-(difluoromethoxy)-2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene]ethanone (PubChem CID 59717651) has the molecular formula C19H23F2NO3 and a molecular weight of 351.39 g/mol. Its IUPAC name is (2Z)-1-cyclohexyl-2-[7-(difluoromethoxy)-2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene]ethanone.

Molecular Properties

Compound Name(2Z)-1-cyclohexyl-2-[7-(difluoromethoxy)-2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene]ethanone
PubChem CID59717651
Molecular FormulaC19H23F2NO3
Molecular Weight351.39 g/mol
Exact Mass351.16
IUPAC Name(2Z)-1-cyclohexyl-2-[7-(difluoromethoxy)-2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene]ethanone
SMILESCC1(C)N/C(=C\C(=O)C2CCCCC2)c2ccc(OC(F)F)cc2O1
InChIInChI=1S/C19H23F2NO3/c1-19(2)22-15(11-16(23)12-6-4-3-5-7-12)14-9-8-13(24-18(20)21)10-17(14)25-19/h8-12,18,22H,3-7H2,1-2H3/b15-11-
InChIKeyOMSISUCHSUYJQU-PTNGSMBKSA-N
XLogP4.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-cyclohexyl-2-[7-(difluoromethoxy)-2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene]ethanone?
The IUPAC name of (2Z)-1-cyclohexyl-2-[7-(difluoromethoxy)-2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene]ethanone (CID 59717651) is (2Z)-1-cyclohexyl-2-[7-(difluoromethoxy)-2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene]ethanone.
What is the SMILES notation for (2Z)-1-cyclohexyl-2-[7-(difluoromethoxy)-2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene]ethanone?
The canonical SMILES for (2Z)-1-cyclohexyl-2-[7-(difluoromethoxy)-2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene]ethanone is CC1(C)N/C(=C\C(=O)C2CCCCC2)c2ccc(OC(F)F)cc2O1.
What is the InChIKey of (2Z)-1-cyclohexyl-2-[7-(difluoromethoxy)-2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene]ethanone?
The InChIKey is OMSISUCHSUYJQU-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H23F2NO3/c1-19(2)22-15(11-16(23)12-6-4-3-5-7-12)14-9-8-13(24-18(20)21)10-17(14)25-19/h8-12,18,22H,3-7H2,1-2H3/b15-11-.
What are the key properties of (2Z)-1-cyclohexyl-2-[7-(difluoromethoxy)-2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene]ethanone?
(2Z)-1-cyclohexyl-2-[7-(difluoromethoxy)-2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene]ethanone has a molecular weight of 351.39 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-cyclohexyl-2-[7-(difluoromethoxy)-2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene]ethanone is sourced from PubChem (CID 59717651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).