(4-fluorophenyl)methyl N-(3-propoxy-4-pyridazin-3-ylcyclohexa-2,5-dien-1-ylidene)carbamate

C21H20FN3O3 — CID 70533255

IUPAC(4-fluorophenyl)methyl N-(3-propoxy-4-pyridazin-3-ylcyclohexa-2,5-dien-1-ylidene)carbamate
SMILESCCCOC1=CC(=NC(=O)OCc2ccc(F)cc2)C=CC1c1cccnn1
InChIInChI=1S/C21H20FN3O3/c1-2-12-27-20-13-17(9-10-18(20)19-4-3-11-23-25-19)24-21(26)28-14-15-5-7-16(22)8-6-15/h3-11,13,18H,2,12,14H2,1H3
InChIKeyXFAIJUQODPAZNX-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.36
Rot. Bonds6

About (4-fluorophenyl)methyl N-(3-propoxy-4-pyridazin-3-ylcyclohexa-2,5-dien-1-ylidene)carbamate

(4-fluorophenyl)methyl N-(3-propoxy-4-pyridazin-3-ylcyclohexa-2,5-dien-1-ylidene)carbamate (PubChem CID 70533255) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is (4-fluorophenyl)methyl N-(3-propoxy-4-pyridazin-3-ylcyclohexa-2,5-dien-1-ylidene)carbamate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl N-(3-propoxy-4-pyridazin-3-ylcyclohexa-2,5-dien-1-ylidene)carbamate
PubChem CID70533255
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name(4-fluorophenyl)methyl N-(3-propoxy-4-pyridazin-3-ylcyclohexa-2,5-dien-1-ylidene)carbamate
SMILESCCCOC1=CC(=NC(=O)OCc2ccc(F)cc2)C=CC1c1cccnn1
InChIInChI=1S/C21H20FN3O3/c1-2-12-27-20-13-17(9-10-18(20)19-4-3-11-23-25-19)24-21(26)28-14-15-5-7-16(22)8-6-15/h3-11,13,18H,2,12,14H2,1H3
InChIKeyXFAIJUQODPAZNX-UHFFFAOYSA-N
XLogP4.36
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl N-(3-propoxy-4-pyridazin-3-ylcyclohexa-2,5-dien-1-ylidene)carbamate?
The IUPAC name of (4-fluorophenyl)methyl N-(3-propoxy-4-pyridazin-3-ylcyclohexa-2,5-dien-1-ylidene)carbamate (CID 70533255) is (4-fluorophenyl)methyl N-(3-propoxy-4-pyridazin-3-ylcyclohexa-2,5-dien-1-ylidene)carbamate.
What is the SMILES notation for (4-fluorophenyl)methyl N-(3-propoxy-4-pyridazin-3-ylcyclohexa-2,5-dien-1-ylidene)carbamate?
The canonical SMILES for (4-fluorophenyl)methyl N-(3-propoxy-4-pyridazin-3-ylcyclohexa-2,5-dien-1-ylidene)carbamate is CCCOC1=CC(=NC(=O)OCc2ccc(F)cc2)C=CC1c1cccnn1.
What is the InChIKey of (4-fluorophenyl)methyl N-(3-propoxy-4-pyridazin-3-ylcyclohexa-2,5-dien-1-ylidene)carbamate?
The InChIKey is XFAIJUQODPAZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-2-12-27-20-13-17(9-10-18(20)19-4-3-11-23-25-19)24-21(26)28-14-15-5-7-16(22)8-6-15/h3-11,13,18H,2,12,14H2,1H3.
What are the key properties of (4-fluorophenyl)methyl N-(3-propoxy-4-pyridazin-3-ylcyclohexa-2,5-dien-1-ylidene)carbamate?
(4-fluorophenyl)methyl N-(3-propoxy-4-pyridazin-3-ylcyclohexa-2,5-dien-1-ylidene)carbamate has a molecular weight of 381.41 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl N-(3-propoxy-4-pyridazin-3-ylcyclohexa-2,5-dien-1-ylidene)carbamate is sourced from PubChem (CID 70533255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).