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

C23H23ClN2O3 — CID 89079388

IUPAC[1-[(3-chloro-4-cyano-2-methylphenyl)methyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate
SMILESCc1c(CN2OCCC3C(OC(=O)c4ccccc4)CCC32)ccc(C#N)c1Cl
InChIInChI=1S/C23H23ClN2O3/c1-15-18(8-7-17(13-25)22(15)24)14-26-20-9-10-21(19(20)11-12-28-26)29-23(27)16-5-3-2-4-6-16/h2-8,19-21H,9-12,14H2,1H3
InChIKeyPANABXAIZTYFBQ-UHFFFAOYSA-N
MW410.90 g/mol
LogP4.66
Rot. Bonds4

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

[1-[(3-chloro-4-cyano-2-methylphenyl)methyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate (PubChem CID 89079388) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is [1-[(3-chloro-4-cyano-2-methylphenyl)methyl]-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)methyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate
PubChem CID89079388
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name[1-[(3-chloro-4-cyano-2-methylphenyl)methyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate
SMILESCc1c(CN2OCCC3C(OC(=O)c4ccccc4)CCC32)ccc(C#N)c1Cl
InChIInChI=1S/C23H23ClN2O3/c1-15-18(8-7-17(13-25)22(15)24)14-26-20-9-10-21(19(20)11-12-28-26)29-23(27)16-5-3-2-4-6-16/h2-8,19-21H,9-12,14H2,1H3
InChIKeyPANABXAIZTYFBQ-UHFFFAOYSA-N
XLogP4.66
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 54.66
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)methyl]-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)methyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate (CID 89079388) is [1-[(3-chloro-4-cyano-2-methylphenyl)methyl]-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)methyl]-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)methyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate is Cc1c(CN2OCCC3C(OC(=O)c4ccccc4)CCC32)ccc(C#N)c1Cl.
What is the InChIKey of [1-[(3-chloro-4-cyano-2-methylphenyl)methyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate?
The InChIKey is PANABXAIZTYFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-15-18(8-7-17(13-25)22(15)24)14-26-20-9-10-21(19(20)11-12-28-26)29-23(27)16-5-3-2-4-6-16/h2-8,19-21H,9-12,14H2,1H3.
What are the key properties of [1-[(3-chloro-4-cyano-2-methylphenyl)methyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate?
[1-[(3-chloro-4-cyano-2-methylphenyl)methyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate has a molecular weight of 410.90 g/mol, XLogP of 4.66, 4 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)methyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]oxazin-5-yl] benzoate is sourced from PubChem (CID 89079388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).