(8-phenyldiazenyl-2,3,4,5,6,7-hexahydro-1-benzoxonin-11-yl) 2-methylprop-2-enoate

C22H24N2O3 — CID 139829299

IUPAC(8-phenyldiazenyl-2,3,4,5,6,7-hexahydro-1-benzoxonin-11-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(/N=N/c2ccccc2)c2c1OCCCCCC2
InChIInChI=1S/C22H24N2O3/c1-16(2)22(25)27-20-14-13-19(24-23-17-10-6-5-7-11-17)18-12-8-3-4-9-15-26-21(18)20/h5-7,10-11,13-14H,1,3-4,8-9,12,15H2,2H3/b24-23+
InChIKeyLXKLOKHUNFOMFH-WCWDXBQESA-N
MW364.45 g/mol
LogP6.08
Rot. Bonds4

About (8-phenyldiazenyl-2,3,4,5,6,7-hexahydro-1-benzoxonin-11-yl) 2-methylprop-2-enoate

(8-phenyldiazenyl-2,3,4,5,6,7-hexahydro-1-benzoxonin-11-yl) 2-methylprop-2-enoate (PubChem CID 139829299) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (8-phenyldiazenyl-2,3,4,5,6,7-hexahydro-1-benzoxonin-11-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(8-phenyldiazenyl-2,3,4,5,6,7-hexahydro-1-benzoxonin-11-yl) 2-methylprop-2-enoate
PubChem CID139829299
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(8-phenyldiazenyl-2,3,4,5,6,7-hexahydro-1-benzoxonin-11-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(/N=N/c2ccccc2)c2c1OCCCCCC2
InChIInChI=1S/C22H24N2O3/c1-16(2)22(25)27-20-14-13-19(24-23-17-10-6-5-7-11-17)18-12-8-3-4-9-15-26-21(18)20/h5-7,10-11,13-14H,1,3-4,8-9,12,15H2,2H3/b24-23+
InChIKeyLXKLOKHUNFOMFH-WCWDXBQESA-N
XLogP6.08
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methylprop-2-enoyloxy)-3-phenyldiazenylphenyl] 2-methylprop-2-enoate
CID 172876417
tris(4-methyl-2-phenyldiazenylphenyl) benzene-1,3,5-tricarboxylate
CID 59757248
(2-ethenylphenyl) 2-methylprop-2-enoate
CID 19607397
1-(4-phenyldiazenylphenyl)propan-2-yl 2-methylprop-2-enoate
CID 174346724
2-methylprop-2-eneperoxoic acid;oxepan-2-one
CID 87105082
[4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 155899398
4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid
CID 174180010
3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid
CID 139746465
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
1-[N-[1-(2-methylprop-2-enoyloxy)ethyl]-4-phenyldiazenylanilino]ethyl 2-methylprop-2-enoate
CID 141217481
(2-acetylphenyl) 2-methylprop-2-enoate
CID 19877902
[2-[1,2,2-tris[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 162511991

Frequently Asked Questions

What is the IUPAC name of (8-phenyldiazenyl-2,3,4,5,6,7-hexahydro-1-benzoxonin-11-yl) 2-methylprop-2-enoate?
The IUPAC name of (8-phenyldiazenyl-2,3,4,5,6,7-hexahydro-1-benzoxonin-11-yl) 2-methylprop-2-enoate (CID 139829299) is (8-phenyldiazenyl-2,3,4,5,6,7-hexahydro-1-benzoxonin-11-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (8-phenyldiazenyl-2,3,4,5,6,7-hexahydro-1-benzoxonin-11-yl) 2-methylprop-2-enoate?
The canonical SMILES for (8-phenyldiazenyl-2,3,4,5,6,7-hexahydro-1-benzoxonin-11-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(/N=N/c2ccccc2)c2c1OCCCCCC2.
What is the InChIKey of (8-phenyldiazenyl-2,3,4,5,6,7-hexahydro-1-benzoxonin-11-yl) 2-methylprop-2-enoate?
The InChIKey is LXKLOKHUNFOMFH-WCWDXBQESA-N. The full InChI is InChI=1S/C22H24N2O3/c1-16(2)22(25)27-20-14-13-19(24-23-17-10-6-5-7-11-17)18-12-8-3-4-9-15-26-21(18)20/h5-7,10-11,13-14H,1,3-4,8-9,12,15H2,2H3/b24-23+.
What are the key properties of (8-phenyldiazenyl-2,3,4,5,6,7-hexahydro-1-benzoxonin-11-yl) 2-methylprop-2-enoate?
(8-phenyldiazenyl-2,3,4,5,6,7-hexahydro-1-benzoxonin-11-yl) 2-methylprop-2-enoate has a molecular weight of 364.45 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-phenyldiazenyl-2,3,4,5,6,7-hexahydro-1-benzoxonin-11-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 139829299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).