2-[[[3-(4-chlorophenyl)quinoxalin-2-yl]-phenylmethylidene]amino]aniline

C27H19ClN4 — CID 102512409

IUPAC2-[[[3-(4-chlorophenyl)quinoxalin-2-yl]-phenylmethylidene]amino]aniline
SMILESNc1ccccc1/N=C(\c1ccccc1)c1nc2ccccc2nc1-c1ccc(Cl)cc1
InChIInChI=1S/C27H19ClN4/c28-20-16-14-19(15-17-20)26-27(32-24-13-7-6-12-23(24)31-26)25(18-8-2-1-3-9-18)30-22-11-5-4-10-21(22)29/h1-17H,29H2/b30-25+
InChIKeyXBYOMFJQIOBYQY-QCWLDUFUSA-N
MW434.93 g/mol
LogP6.70
Rot. Bonds4

About 2-[[[3-(4-chlorophenyl)quinoxalin-2-yl]-phenylmethylidene]amino]aniline

2-[[[3-(4-chlorophenyl)quinoxalin-2-yl]-phenylmethylidene]amino]aniline (PubChem CID 102512409) has the molecular formula C27H19ClN4 and a molecular weight of 434.93 g/mol. Its IUPAC name is 2-[[[3-(4-chlorophenyl)quinoxalin-2-yl]-phenylmethylidene]amino]aniline.

Molecular Properties

Compound Name2-[[[3-(4-chlorophenyl)quinoxalin-2-yl]-phenylmethylidene]amino]aniline
PubChem CID102512409
Molecular FormulaC27H19ClN4
Molecular Weight434.93 g/mol
Exact Mass434.13
IUPAC Name2-[[[3-(4-chlorophenyl)quinoxalin-2-yl]-phenylmethylidene]amino]aniline
SMILESNc1ccccc1/N=C(\c1ccccc1)c1nc2ccccc2nc1-c1ccc(Cl)cc1
InChIInChI=1S/C27H19ClN4/c28-20-16-14-19(15-17-20)26-27(32-24-13-7-6-12-23(24)31-26)25(18-8-2-1-3-9-18)30-22-11-5-4-10-21(22)29/h1-17H,29H2/b30-25+
InChIKeyXBYOMFJQIOBYQY-QCWLDUFUSA-N
XLogP6.70
TPSA64.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.93
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(4-chlorophenyl)quinoxalin-2-yl]-phenylmethylidene]amino]aniline?
The IUPAC name of 2-[[[3-(4-chlorophenyl)quinoxalin-2-yl]-phenylmethylidene]amino]aniline (CID 102512409) is 2-[[[3-(4-chlorophenyl)quinoxalin-2-yl]-phenylmethylidene]amino]aniline.
What is the SMILES notation for 2-[[[3-(4-chlorophenyl)quinoxalin-2-yl]-phenylmethylidene]amino]aniline?
The canonical SMILES for 2-[[[3-(4-chlorophenyl)quinoxalin-2-yl]-phenylmethylidene]amino]aniline is Nc1ccccc1/N=C(\c1ccccc1)c1nc2ccccc2nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[[3-(4-chlorophenyl)quinoxalin-2-yl]-phenylmethylidene]amino]aniline?
The InChIKey is XBYOMFJQIOBYQY-QCWLDUFUSA-N. The full InChI is InChI=1S/C27H19ClN4/c28-20-16-14-19(15-17-20)26-27(32-24-13-7-6-12-23(24)31-26)25(18-8-2-1-3-9-18)30-22-11-5-4-10-21(22)29/h1-17H,29H2/b30-25+.
What are the key properties of 2-[[[3-(4-chlorophenyl)quinoxalin-2-yl]-phenylmethylidene]amino]aniline?
2-[[[3-(4-chlorophenyl)quinoxalin-2-yl]-phenylmethylidene]amino]aniline has a molecular weight of 434.93 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(4-chlorophenyl)quinoxalin-2-yl]-phenylmethylidene]amino]aniline is sourced from PubChem (CID 102512409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).