2-[4-[(E)-2-[4-[4-(N-phenylanilino)phenoxy]phenyl]ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid

C37H27N3O3 — CID 89375182

IUPAC2-[4-[(E)-2-[4-[4-(N-phenylanilino)phenoxy]phenyl]ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(/C=C/c3ccc(Oc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)ccn2)c1
InChIInChI=1S/C37H27N3O3/c41-37(42)29-22-24-39-36(26-29)35-25-28(21-23-38-35)12-11-27-13-17-33(18-14-27)43-34-19-15-32(16-20-34)40(30-7-3-1-4-8-30)31-9-5-2-6-10-31/h1-26H,(H,41,42)/b12-11+
InChIKeyKBITZGKYFBKXFD-VAWYXSNFSA-N
MW561.64 g/mol
LogP9.27
Rot. Bonds9

About 2-[4-[(E)-2-[4-[4-(N-phenylanilino)phenoxy]phenyl]ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid

2-[4-[(E)-2-[4-[4-(N-phenylanilino)phenoxy]phenyl]ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 89375182) has the molecular formula C37H27N3O3 and a molecular weight of 561.64 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-[4-(N-phenylanilino)phenoxy]phenyl]ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-[4-[4-(N-phenylanilino)phenoxy]phenyl]ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID89375182
Molecular FormulaC37H27N3O3
Molecular Weight561.64 g/mol
Exact Mass561.21
IUPAC Name2-[4-[(E)-2-[4-[4-(N-phenylanilino)phenoxy]phenyl]ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(/C=C/c3ccc(Oc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)ccn2)c1
InChIInChI=1S/C37H27N3O3/c41-37(42)29-22-24-39-36(26-29)35-25-28(21-23-38-35)12-11-27-13-17-33(18-14-27)43-34-19-15-32(16-20-34)40(30-7-3-1-4-8-30)31-9-5-2-6-10-31/h1-26H,(H,41,42)/b12-11+
InChIKeyKBITZGKYFBKXFD-VAWYXSNFSA-N
XLogP9.27
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-[4-(N-phenylanilino)phenoxy]phenyl]ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-[(E)-2-[4-[4-(N-phenylanilino)phenoxy]phenyl]ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 89375182) is 2-[4-[(E)-2-[4-[4-(N-phenylanilino)phenoxy]phenyl]ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[(E)-2-[4-[4-(N-phenylanilino)phenoxy]phenyl]ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-[(E)-2-[4-[4-(N-phenylanilino)phenoxy]phenyl]ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc(/C=C/c3ccc(Oc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)ccn2)c1.
What is the InChIKey of 2-[4-[(E)-2-[4-[4-(N-phenylanilino)phenoxy]phenyl]ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is KBITZGKYFBKXFD-VAWYXSNFSA-N. The full InChI is InChI=1S/C37H27N3O3/c41-37(42)29-22-24-39-36(26-29)35-25-28(21-23-38-35)12-11-27-13-17-33(18-14-27)43-34-19-15-32(16-20-34)40(30-7-3-1-4-8-30)31-9-5-2-6-10-31/h1-26H,(H,41,42)/b12-11+.
What are the key properties of 2-[4-[(E)-2-[4-[4-(N-phenylanilino)phenoxy]phenyl]ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-[4-[(E)-2-[4-[4-(N-phenylanilino)phenoxy]phenyl]ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 561.64 g/mol, XLogP of 9.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[4-[4-(N-phenylanilino)phenoxy]phenyl]ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 89375182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).