[1-(3-chloro-4-cyano-2-methylphenyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate

C22H21ClN2O3 — CID 89063622

IUPAC[1-(3-chloro-4-cyano-2-methylphenyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate
SMILESCc1c(N2OCCC3C(OC(=O)c4ccccc4)CCC32)ccc(C#N)c1Cl
InChIInChI=1S/C22H21ClN2O3/c1-14-18(8-7-16(13-24)21(14)23)25-19-9-10-20(17(19)11-12-27-25)28-22(26)15-5-3-2-4-6-15/h2-8,17,19-20H,9-12H2,1H3
InChIKeyMMOCENHGPGGKEW-UHFFFAOYSA-N
MW396.87 g/mol
LogP4.67
Rot. Bonds3

About [1-(3-chloro-4-cyano-2-methylphenyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate

[1-(3-chloro-4-cyano-2-methylphenyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate (PubChem CID 89063622) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is [1-(3-chloro-4-cyano-2-methylphenyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate.

Molecular Properties

Compound Name[1-(3-chloro-4-cyano-2-methylphenyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate
PubChem CID89063622
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name[1-(3-chloro-4-cyano-2-methylphenyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate
SMILESCc1c(N2OCCC3C(OC(=O)c4ccccc4)CCC32)ccc(C#N)c1Cl
InChIInChI=1S/C22H21ClN2O3/c1-14-18(8-7-16(13-24)21(14)23)25-19-9-10-20(17(19)11-12-27-25)28-22(26)15-5-3-2-4-6-15/h2-8,17,19-20H,9-12H2,1H3
InChIKeyMMOCENHGPGGKEW-UHFFFAOYSA-N
XLogP4.67
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-cyano-2-methylphenyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate?
The IUPAC name of [1-(3-chloro-4-cyano-2-methylphenyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate (CID 89063622) is [1-(3-chloro-4-cyano-2-methylphenyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate.
What is the SMILES notation for [1-(3-chloro-4-cyano-2-methylphenyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate?
The canonical SMILES for [1-(3-chloro-4-cyano-2-methylphenyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate is Cc1c(N2OCCC3C(OC(=O)c4ccccc4)CCC32)ccc(C#N)c1Cl.
What is the InChIKey of [1-(3-chloro-4-cyano-2-methylphenyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate?
The InChIKey is MMOCENHGPGGKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-14-18(8-7-16(13-24)21(14)23)25-19-9-10-20(17(19)11-12-27-25)28-22(26)15-5-3-2-4-6-15/h2-8,17,19-20H,9-12H2,1H3.
What are the key properties of [1-(3-chloro-4-cyano-2-methylphenyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate?
[1-(3-chloro-4-cyano-2-methylphenyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate has a molecular weight of 396.87 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-cyano-2-methylphenyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate is sourced from PubChem (CID 89063622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).