2-[2-[(E,3E)-3-(phenylhydrazinylidene)prop-1-enyl]anilino]naphthalene-1,4-dione

C25H19N3O2 — CID 10862142

IUPAC2-[2-[(E,3E)-3-(phenylhydrazinylidene)prop-1-enyl]anilino]naphthalene-1,4-dione
SMILESO=C1C=C(Nc2ccccc2/C=C/C=N/Nc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C25H19N3O2/c29-24-17-23(25(30)21-14-6-5-13-20(21)24)27-22-15-7-4-9-18(22)10-8-16-26-28-19-11-2-1-3-12-19/h1-17,27-28H/b10-8+,26-16+
InChIKeyPHKNXHLKRPFDNK-LOBCTCGSSA-N
MW393.45 g/mol
LogP5.17
Rot. Bonds6

About 2-[2-[(E,3E)-3-(phenylhydrazinylidene)prop-1-enyl]anilino]naphthalene-1,4-dione

2-[2-[(E,3E)-3-(phenylhydrazinylidene)prop-1-enyl]anilino]naphthalene-1,4-dione (PubChem CID 10862142) has the molecular formula C25H19N3O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[2-[(E,3E)-3-(phenylhydrazinylidene)prop-1-enyl]anilino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[2-[(E,3E)-3-(phenylhydrazinylidene)prop-1-enyl]anilino]naphthalene-1,4-dione
PubChem CID10862142
Molecular FormulaC25H19N3O2
Molecular Weight393.45 g/mol
Exact Mass393.15
IUPAC Name2-[2-[(E,3E)-3-(phenylhydrazinylidene)prop-1-enyl]anilino]naphthalene-1,4-dione
SMILESO=C1C=C(Nc2ccccc2/C=C/C=N/Nc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C25H19N3O2/c29-24-17-23(25(30)21-14-6-5-13-20(21)24)27-22-15-7-4-9-18(22)10-8-16-26-28-19-11-2-1-3-12-19/h1-17,27-28H/b10-8+,26-16+
InChIKeyPHKNXHLKRPFDNK-LOBCTCGSSA-N
XLogP5.17
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E,3E)-3-(phenylhydrazinylidene)prop-1-enyl]anilino]naphthalene-1,4-dione?
The IUPAC name of 2-[2-[(E,3E)-3-(phenylhydrazinylidene)prop-1-enyl]anilino]naphthalene-1,4-dione (CID 10862142) is 2-[2-[(E,3E)-3-(phenylhydrazinylidene)prop-1-enyl]anilino]naphthalene-1,4-dione.
What is the SMILES notation for 2-[2-[(E,3E)-3-(phenylhydrazinylidene)prop-1-enyl]anilino]naphthalene-1,4-dione?
The canonical SMILES for 2-[2-[(E,3E)-3-(phenylhydrazinylidene)prop-1-enyl]anilino]naphthalene-1,4-dione is O=C1C=C(Nc2ccccc2/C=C/C=N/Nc2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[2-[(E,3E)-3-(phenylhydrazinylidene)prop-1-enyl]anilino]naphthalene-1,4-dione?
The InChIKey is PHKNXHLKRPFDNK-LOBCTCGSSA-N. The full InChI is InChI=1S/C25H19N3O2/c29-24-17-23(25(30)21-14-6-5-13-20(21)24)27-22-15-7-4-9-18(22)10-8-16-26-28-19-11-2-1-3-12-19/h1-17,27-28H/b10-8+,26-16+.
What are the key properties of 2-[2-[(E,3E)-3-(phenylhydrazinylidene)prop-1-enyl]anilino]naphthalene-1,4-dione?
2-[2-[(E,3E)-3-(phenylhydrazinylidene)prop-1-enyl]anilino]naphthalene-1,4-dione has a molecular weight of 393.45 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E,3E)-3-(phenylhydrazinylidene)prop-1-enyl]anilino]naphthalene-1,4-dione is sourced from PubChem (CID 10862142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).