[2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-6-[(E)-2-phenylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate

C41H28N4O4S — CID 129061219

IUPAC[2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-6-[(E)-2-phenylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
SMILESO=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)s4)cc(/C=C/c4ccccc4)n3)n2)c1
InChIInChI=1S/C41H28N4O4S/c46-27-48-34-20-21-42-36(24-34)38-25-35(49-28-47)26-39(44-38)37-23-30(22-31(43-37)17-16-29-10-4-1-5-11-29)40-18-19-41(50-40)45(32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-28H/b17-16+
InChIKeyPQRSQCXIQGFZHE-WUKNDPDISA-N
MW672.77 g/mol
LogP9.64
Rot. Bonds12

About [2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-6-[(E)-2-phenylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate

[2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-6-[(E)-2-phenylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate (PubChem CID 129061219) has the molecular formula C41H28N4O4S and a molecular weight of 672.77 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-6-[(E)-2-phenylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate.

Molecular Properties

Compound Name[2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-6-[(E)-2-phenylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
PubChem CID129061219
Molecular FormulaC41H28N4O4S
Molecular Weight672.77 g/mol
Exact Mass672.18
IUPAC Name[2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-6-[(E)-2-phenylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
SMILESO=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)s4)cc(/C=C/c4ccccc4)n3)n2)c1
InChIInChI=1S/C41H28N4O4S/c46-27-48-34-20-21-42-36(24-34)38-25-35(49-28-47)26-39(44-38)37-23-30(22-31(43-37)17-16-29-10-4-1-5-11-29)40-18-19-41(50-40)45(32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-28H/b17-16+
InChIKeyPQRSQCXIQGFZHE-WUKNDPDISA-N
XLogP9.64
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.77
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-6-[(E)-2-phenylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
The IUPAC name of [2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-6-[(E)-2-phenylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate (CID 129061219) is [2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-6-[(E)-2-phenylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate.
What is the SMILES notation for [2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-6-[(E)-2-phenylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
The canonical SMILES for [2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-6-[(E)-2-phenylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate is O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)s4)cc(/C=C/c4ccccc4)n3)n2)c1.
What is the InChIKey of [2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-6-[(E)-2-phenylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
The InChIKey is PQRSQCXIQGFZHE-WUKNDPDISA-N. The full InChI is InChI=1S/C41H28N4O4S/c46-27-48-34-20-21-42-36(24-34)38-25-35(49-28-47)26-39(44-38)37-23-30(22-31(43-37)17-16-29-10-4-1-5-11-29)40-18-19-41(50-40)45(32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-28H/b17-16+.
What are the key properties of [2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-6-[(E)-2-phenylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
[2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-6-[(E)-2-phenylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate has a molecular weight of 672.77 g/mol, XLogP of 9.64, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-6-[(E)-2-phenylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate is sourced from PubChem (CID 129061219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).