ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]pyridine-4-carboxylate

C33H27N3O4 — CID 126728638

IUPACethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2cc(C(=O)OCC)cc(-c3cc(/C=C/c4ccc5ccccc5c4)ccn3)n2)c1
InChIInChI=1S/C33H27N3O4/c1-3-39-32(37)26-14-16-35-29(19-26)31-21-27(33(38)40-4-2)20-30(36-31)28-18-23(13-15-34-28)10-9-22-11-12-24-7-5-6-8-25(24)17-22/h5-21H,3-4H2,1-2H3/b10-9+
InChIKeyAFBFMCVMOXMQNT-MDZDMXLPSA-N
MW529.60 g/mol
LogP6.88
Rot. Bonds8

About ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]pyridine-4-carboxylate

ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]pyridine-4-carboxylate (PubChem CID 126728638) has the molecular formula C33H27N3O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]pyridine-4-carboxylate
PubChem CID126728638
Molecular FormulaC33H27N3O4
Molecular Weight529.60 g/mol
Exact Mass529.20
IUPAC Nameethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2cc(C(=O)OCC)cc(-c3cc(/C=C/c4ccc5ccccc5c4)ccn3)n2)c1
InChIInChI=1S/C33H27N3O4/c1-3-39-32(37)26-14-16-35-29(19-26)31-21-27(33(38)40-4-2)20-30(36-31)28-18-23(13-15-34-28)10-9-22-11-12-24-7-5-6-8-25(24)17-22/h5-21H,3-4H2,1-2H3/b10-9+
InChIKeyAFBFMCVMOXMQNT-MDZDMXLPSA-N
XLogP6.88
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]pyridine-4-carboxylate (CID 126728638) is ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)cc(-c3cc(/C=C/c4ccc5ccccc5c4)ccn3)n2)c1.
What is the InChIKey of ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]pyridine-4-carboxylate?
The InChIKey is AFBFMCVMOXMQNT-MDZDMXLPSA-N. The full InChI is InChI=1S/C33H27N3O4/c1-3-39-32(37)26-14-16-35-29(19-26)31-21-27(33(38)40-4-2)20-30(36-31)28-18-23(13-15-34-28)10-9-22-11-12-24-7-5-6-8-25(24)17-22/h5-21H,3-4H2,1-2H3/b10-9+.
What are the key properties of ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]pyridine-4-carboxylate?
ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]pyridine-4-carboxylate has a molecular weight of 529.60 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]pyridine-4-carboxylate is sourced from PubChem (CID 126728638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).