hexadecyl N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]carbamate

C32H42Cl4N4O3 — CID 135777635

IUPAChexadecyl N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]carbamate
SMILESCCCCCCCCCCCCCCCCOC(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1
InChIInChI=1S/C32H42Cl4N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-43-32(42)37-24-16-17-25(34)28(21-24)38-29-22-30(41)40(39-29)31-26(35)19-23(33)20-27(31)36/h16-17,19-21H,2-15,18,22H2,1H3,(H,37,42)(H,38,39)
InChIKeyNBLZYZCFWBIZBH-UHFFFAOYSA-N
MW672.53 g/mol
LogP11.30
Rot. Bonds18

About hexadecyl N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]carbamate

hexadecyl N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]carbamate (PubChem CID 135777635) has the molecular formula C32H42Cl4N4O3 and a molecular weight of 672.53 g/mol. Its IUPAC name is hexadecyl N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]carbamate.

Molecular Properties

Compound Namehexadecyl N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]carbamate
PubChem CID135777635
Molecular FormulaC32H42Cl4N4O3
Molecular Weight672.53 g/mol
Exact Mass670.20
IUPAC Namehexadecyl N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]carbamate
SMILESCCCCCCCCCCCCCCCCOC(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1
InChIInChI=1S/C32H42Cl4N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-43-32(42)37-24-16-17-25(34)28(21-24)38-29-22-30(41)40(39-29)31-26(35)19-23(33)20-27(31)36/h16-17,19-21H,2-15,18,22H2,1H3,(H,37,42)(H,38,39)
InChIKeyNBLZYZCFWBIZBH-UHFFFAOYSA-N
XLogP11.30
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.53
LogP ≤ 511.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze hexadecyl N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexadecyl N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]carbamate?
The IUPAC name of hexadecyl N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]carbamate (CID 135777635) is hexadecyl N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]carbamate.
What is the SMILES notation for hexadecyl N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]carbamate?
The canonical SMILES for hexadecyl N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]carbamate is CCCCCCCCCCCCCCCCOC(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1.
What is the InChIKey of hexadecyl N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]carbamate?
The InChIKey is NBLZYZCFWBIZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42Cl4N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-43-32(42)37-24-16-17-25(34)28(21-24)38-29-22-30(41)40(39-29)31-26(35)19-23(33)20-27(31)36/h16-17,19-21H,2-15,18,22H2,1H3,(H,37,42)(H,38,39).
What are the key properties of hexadecyl N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]carbamate?
hexadecyl N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]carbamate has a molecular weight of 672.53 g/mol, XLogP of 11.30, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]carbamate is sourced from PubChem (CID 135777635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).