ethyl 4-[3-[(Z)-hydrazinylidenemethyl]phenyl]-1-(naphthalen-2-ylmethyl)pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

C27H24F3N3O4 — CID 87951395

IUPACethyl 4-[3-[(Z)-hydrazinylidenemethyl]phenyl]-1-(naphthalen-2-ylmethyl)pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cn(Cc2ccc3ccccc3c2)cc1-c1cccc(/C=N\N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23N3O2.C2HF3O2/c1-2-30-25(29)24-17-28(15-19-10-11-20-7-3-4-8-21(20)13-19)16-23(24)22-9-5-6-18(12-22)14-27-26;3-2(4,5)1(6)7/h3-14,16-17H,2,15,26H2,1H3;(H,6,7)/b27-14-;
InChIKeyFRFWRDZGQNEBCI-JXTIHSCLSA-N
MW511.50 g/mol
LogP5.46
Rot. Bonds6

About ethyl 4-[3-[(Z)-hydrazinylidenemethyl]phenyl]-1-(naphthalen-2-ylmethyl)pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

ethyl 4-[3-[(Z)-hydrazinylidenemethyl]phenyl]-1-(naphthalen-2-ylmethyl)pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 87951395) has the molecular formula C27H24F3N3O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is ethyl 4-[3-[(Z)-hydrazinylidenemethyl]phenyl]-1-(naphthalen-2-ylmethyl)pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 4-[3-[(Z)-hydrazinylidenemethyl]phenyl]-1-(naphthalen-2-ylmethyl)pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID87951395
Molecular FormulaC27H24F3N3O4
Molecular Weight511.50 g/mol
Exact Mass511.17
IUPAC Nameethyl 4-[3-[(Z)-hydrazinylidenemethyl]phenyl]-1-(naphthalen-2-ylmethyl)pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cn(Cc2ccc3ccccc3c2)cc1-c1cccc(/C=N\N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23N3O2.C2HF3O2/c1-2-30-25(29)24-17-28(15-19-10-11-20-7-3-4-8-21(20)13-19)16-23(24)22-9-5-6-18(12-22)14-27-26;3-2(4,5)1(6)7/h3-14,16-17H,2,15,26H2,1H3;(H,6,7)/b27-14-;
InChIKeyFRFWRDZGQNEBCI-JXTIHSCLSA-N
XLogP5.46
TPSA106.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(Z)-hydrazinylidenemethyl]phenyl]-1-(naphthalen-2-ylmethyl)pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 4-[3-[(Z)-hydrazinylidenemethyl]phenyl]-1-(naphthalen-2-ylmethyl)pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 87951395) is ethyl 4-[3-[(Z)-hydrazinylidenemethyl]phenyl]-1-(naphthalen-2-ylmethyl)pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 4-[3-[(Z)-hydrazinylidenemethyl]phenyl]-1-(naphthalen-2-ylmethyl)pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 4-[3-[(Z)-hydrazinylidenemethyl]phenyl]-1-(naphthalen-2-ylmethyl)pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1cn(Cc2ccc3ccccc3c2)cc1-c1cccc(/C=N\N)c1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 4-[3-[(Z)-hydrazinylidenemethyl]phenyl]-1-(naphthalen-2-ylmethyl)pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is FRFWRDZGQNEBCI-JXTIHSCLSA-N. The full InChI is InChI=1S/C25H23N3O2.C2HF3O2/c1-2-30-25(29)24-17-28(15-19-10-11-20-7-3-4-8-21(20)13-19)16-23(24)22-9-5-6-18(12-22)14-27-26;3-2(4,5)1(6)7/h3-14,16-17H,2,15,26H2,1H3;(H,6,7)/b27-14-;.
What are the key properties of ethyl 4-[3-[(Z)-hydrazinylidenemethyl]phenyl]-1-(naphthalen-2-ylmethyl)pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 4-[3-[(Z)-hydrazinylidenemethyl]phenyl]-1-(naphthalen-2-ylmethyl)pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 511.50 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(Z)-hydrazinylidenemethyl]phenyl]-1-(naphthalen-2-ylmethyl)pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87951395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).