[3-methyl-4-[(2-methylphenyl)diazenyl]naphthalen-2-yl] prop-2-enoate

C21H18N2O2 — CID 174479372

IUPAC[3-methyl-4-[(2-methylphenyl)diazenyl]naphthalen-2-yl] prop-2-enoate
SMILESC=CC(=O)Oc1cc2ccccc2c(/N=N/c2ccccc2C)c1C
InChIInChI=1S/C21H18N2O2/c1-4-20(24)25-19-13-16-10-6-7-11-17(16)21(15(19)3)23-22-18-12-8-5-9-14(18)2/h4-13H,1H2,2-3H3/b23-22+
InChIKeySBXDOLRYYFOTBB-GHVJWSGMSA-N
MW330.39 g/mol
LogP5.96
Rot. Bonds4

About [3-methyl-4-[(2-methylphenyl)diazenyl]naphthalen-2-yl] prop-2-enoate

[3-methyl-4-[(2-methylphenyl)diazenyl]naphthalen-2-yl] prop-2-enoate (PubChem CID 174479372) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is [3-methyl-4-[(2-methylphenyl)diazenyl]naphthalen-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[3-methyl-4-[(2-methylphenyl)diazenyl]naphthalen-2-yl] prop-2-enoate
PubChem CID174479372
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name[3-methyl-4-[(2-methylphenyl)diazenyl]naphthalen-2-yl] prop-2-enoate
SMILESC=CC(=O)Oc1cc2ccccc2c(/N=N/c2ccccc2C)c1C
InChIInChI=1S/C21H18N2O2/c1-4-20(24)25-19-13-16-10-6-7-11-17(16)21(15(19)3)23-22-18-12-8-5-9-14(18)2/h4-13H,1H2,2-3H3/b23-22+
InChIKeySBXDOLRYYFOTBB-GHVJWSGMSA-N
XLogP5.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.39
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[(2-methylphenyl)diazenyl]naphthalen-2-yl] prop-2-enoate?
The IUPAC name of [3-methyl-4-[(2-methylphenyl)diazenyl]naphthalen-2-yl] prop-2-enoate (CID 174479372) is [3-methyl-4-[(2-methylphenyl)diazenyl]naphthalen-2-yl] prop-2-enoate.
What is the SMILES notation for [3-methyl-4-[(2-methylphenyl)diazenyl]naphthalen-2-yl] prop-2-enoate?
The canonical SMILES for [3-methyl-4-[(2-methylphenyl)diazenyl]naphthalen-2-yl] prop-2-enoate is C=CC(=O)Oc1cc2ccccc2c(/N=N/c2ccccc2C)c1C.
What is the InChIKey of [3-methyl-4-[(2-methylphenyl)diazenyl]naphthalen-2-yl] prop-2-enoate?
The InChIKey is SBXDOLRYYFOTBB-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-4-20(24)25-19-13-16-10-6-7-11-17(16)21(15(19)3)23-22-18-12-8-5-9-14(18)2/h4-13H,1H2,2-3H3/b23-22+.
What are the key properties of [3-methyl-4-[(2-methylphenyl)diazenyl]naphthalen-2-yl] prop-2-enoate?
[3-methyl-4-[(2-methylphenyl)diazenyl]naphthalen-2-yl] prop-2-enoate has a molecular weight of 330.39 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[(2-methylphenyl)diazenyl]naphthalen-2-yl] prop-2-enoate is sourced from PubChem (CID 174479372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).