ethyl 2-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-5-phenyl-1H-pyrrole-3-carboxylate

C22H23N3O4 — CID 42600216

IUPACethyl 2-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-5-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)[nH]c1NNC(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C22H23N3O4/c1-3-29-22(27)18-14-19(16-7-5-4-6-8-16)23-21(18)25-24-20(26)13-15-9-11-17(28-2)12-10-15/h4-12,14,23,25H,3,13H2,1-2H3,(H,24,26)
InChIKeyPOXSLNRCGBLWAM-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.55
Rot. Bonds8

About ethyl 2-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-5-phenyl-1H-pyrrole-3-carboxylate

ethyl 2-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-5-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 42600216) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 2-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-5-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-5-phenyl-1H-pyrrole-3-carboxylate
PubChem CID42600216
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Nameethyl 2-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-5-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)[nH]c1NNC(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C22H23N3O4/c1-3-29-22(27)18-14-19(16-7-5-4-6-8-16)23-21(18)25-24-20(26)13-15-9-11-17(28-2)12-10-15/h4-12,14,23,25H,3,13H2,1-2H3,(H,24,26)
InChIKeyPOXSLNRCGBLWAM-UHFFFAOYSA-N
XLogP3.55
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-5-phenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-5-phenyl-1H-pyrrole-3-carboxylate (CID 42600216) is ethyl 2-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-5-phenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-5-phenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-5-phenyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)[nH]c1NNC(=O)Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-5-phenyl-1H-pyrrole-3-carboxylate?
The InChIKey is POXSLNRCGBLWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-29-22(27)18-14-19(16-7-5-4-6-8-16)23-21(18)25-24-20(26)13-15-9-11-17(28-2)12-10-15/h4-12,14,23,25H,3,13H2,1-2H3,(H,24,26).
What are the key properties of ethyl 2-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-5-phenyl-1H-pyrrole-3-carboxylate?
ethyl 2-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-5-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-5-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 42600216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).