propan-2-yl N-[2-[3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazin-4-yl]carbamate

C24H24ClN3O4 — CID 54506477

IUPACpropan-2-yl N-[2-[3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazin-4-yl]carbamate
SMILESCOc1ccc(-c2cc(NC(=O)OC(C)C)c(=O)n(CC=Cc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C24H24ClN3O4/c1-16(2)32-24(30)26-22-15-21(18-8-12-20(31-3)13-9-18)27-28(23(22)29)14-4-5-17-6-10-19(25)11-7-17/h4-13,15-16H,14H2,1-3H3,(H,26,30)
InChIKeyYGBMMUVHFOATJE-UHFFFAOYSA-N
MW453.93 g/mol
LogP5.24
Rot. Bonds7

About propan-2-yl N-[2-[3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazin-4-yl]carbamate

propan-2-yl N-[2-[3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazin-4-yl]carbamate (PubChem CID 54506477) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is propan-2-yl N-[2-[3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazin-4-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-[3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazin-4-yl]carbamate
PubChem CID54506477
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Namepropan-2-yl N-[2-[3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazin-4-yl]carbamate
SMILESCOc1ccc(-c2cc(NC(=O)OC(C)C)c(=O)n(CC=Cc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C24H24ClN3O4/c1-16(2)32-24(30)26-22-15-21(18-8-12-20(31-3)13-9-18)27-28(23(22)29)14-4-5-17-6-10-19(25)11-7-17/h4-13,15-16H,14H2,1-3H3,(H,26,30)
InChIKeyYGBMMUVHFOATJE-UHFFFAOYSA-N
XLogP5.24
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-[3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazin-4-yl]carbamate?
The IUPAC name of propan-2-yl N-[2-[3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazin-4-yl]carbamate (CID 54506477) is propan-2-yl N-[2-[3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazin-4-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-[3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazin-4-yl]carbamate?
The canonical SMILES for propan-2-yl N-[2-[3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazin-4-yl]carbamate is COc1ccc(-c2cc(NC(=O)OC(C)C)c(=O)n(CC=Cc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of propan-2-yl N-[2-[3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazin-4-yl]carbamate?
The InChIKey is YGBMMUVHFOATJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-16(2)32-24(30)26-22-15-21(18-8-12-20(31-3)13-9-18)27-28(23(22)29)14-4-5-17-6-10-19(25)11-7-17/h4-13,15-16H,14H2,1-3H3,(H,26,30).
What are the key properties of propan-2-yl N-[2-[3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazin-4-yl]carbamate?
propan-2-yl N-[2-[3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazin-4-yl]carbamate has a molecular weight of 453.93 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-[3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazin-4-yl]carbamate is sourced from PubChem (CID 54506477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).