2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione

C28H19NO2 — CID 22982112

IUPAC2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C28H19NO2/c30-27-24-13-7-8-14-25(24)28(31)26(27)19-20-15-17-23(18-16-20)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-19H
InChIKeyLQYGABAFZYAIOG-UHFFFAOYSA-N
MW401.47 g/mol
LogP6.62
Rot. Bonds4

About 2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione

2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione (PubChem CID 22982112) has the molecular formula C28H19NO2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione
PubChem CID22982112
Molecular FormulaC28H19NO2
Molecular Weight401.47 g/mol
Exact Mass401.14
IUPAC Name2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C28H19NO2/c30-27-24-13-7-8-14-25(24)28(31)26(27)19-20-15-17-23(18-16-20)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-19H
InChIKeyLQYGABAFZYAIOG-UHFFFAOYSA-N
XLogP6.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione (CID 22982112) is 2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione is O=C1C(=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione?
The InChIKey is LQYGABAFZYAIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19NO2/c30-27-24-13-7-8-14-25(24)28(31)26(27)19-20-15-17-23(18-16-20)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-19H.
What are the key properties of 2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione?
2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione has a molecular weight of 401.47 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione is sourced from PubChem (CID 22982112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).