(E)-2-[2-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]anilino]-2-oxoethyl]-18-methylnonadec-10-enoic acid

C37H48Cl4N4O4 — CID 135754229

IUPAC(E)-2-[2-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]anilino]-2-oxoethyl]-18-methylnonadec-10-enoic acid
SMILESCC(C)CCCCCC/C=C/CCCCCCCC(CC(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1)C(=O)O
InChIInChI=1S/C37H48Cl4N4O4/c1-25(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-26(37(48)49)20-34(46)42-28-18-19-29(39)32(23-28)43-33-24-35(47)45(44-33)36-30(40)21-27(38)22-31(36)41/h3-4,18-19,21-23,25-26H,5-17,20,24H2,1-2H3,(H,42,46)(H,43,44)(H,48,49)/b4-3+
InChIKeyYATOPWSWDHHXFS-ONEGZZNKSA-N
MW754.63 g/mol
LogP11.58
Rot. Bonds21

About (E)-2-[2-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]anilino]-2-oxoethyl]-18-methylnonadec-10-enoic acid

(E)-2-[2-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]anilino]-2-oxoethyl]-18-methylnonadec-10-enoic acid (PubChem CID 135754229) has the molecular formula C37H48Cl4N4O4 and a molecular weight of 754.63 g/mol. Its IUPAC name is (E)-2-[2-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]anilino]-2-oxoethyl]-18-methylnonadec-10-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]anilino]-2-oxoethyl]-18-methylnonadec-10-enoic acid
PubChem CID135754229
Molecular FormulaC37H48Cl4N4O4
Molecular Weight754.63 g/mol
Exact Mass752.24
IUPAC Name(E)-2-[2-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]anilino]-2-oxoethyl]-18-methylnonadec-10-enoic acid
SMILESCC(C)CCCCCC/C=C/CCCCCCCC(CC(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1)C(=O)O
InChIInChI=1S/C37H48Cl4N4O4/c1-25(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-26(37(48)49)20-34(46)42-28-18-19-29(39)32(23-28)43-33-24-35(47)45(44-33)36-30(40)21-27(38)22-31(36)41/h3-4,18-19,21-23,25-26H,5-17,20,24H2,1-2H3,(H,42,46)(H,43,44)(H,48,49)/b4-3+
InChIKeyYATOPWSWDHHXFS-ONEGZZNKSA-N
XLogP11.58
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.63
LogP ≤ 511.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]anilino]-2-oxoethyl]-18-methylnonadec-10-enoic acid?
The IUPAC name of (E)-2-[2-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]anilino]-2-oxoethyl]-18-methylnonadec-10-enoic acid (CID 135754229) is (E)-2-[2-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]anilino]-2-oxoethyl]-18-methylnonadec-10-enoic acid.
What is the SMILES notation for (E)-2-[2-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]anilino]-2-oxoethyl]-18-methylnonadec-10-enoic acid?
The canonical SMILES for (E)-2-[2-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]anilino]-2-oxoethyl]-18-methylnonadec-10-enoic acid is CC(C)CCCCCC/C=C/CCCCCCCC(CC(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1)C(=O)O.
What is the InChIKey of (E)-2-[2-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]anilino]-2-oxoethyl]-18-methylnonadec-10-enoic acid?
The InChIKey is YATOPWSWDHHXFS-ONEGZZNKSA-N. The full InChI is InChI=1S/C37H48Cl4N4O4/c1-25(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-26(37(48)49)20-34(46)42-28-18-19-29(39)32(23-28)43-33-24-35(47)45(44-33)36-30(40)21-27(38)22-31(36)41/h3-4,18-19,21-23,25-26H,5-17,20,24H2,1-2H3,(H,42,46)(H,43,44)(H,48,49)/b4-3+.
What are the key properties of (E)-2-[2-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]anilino]-2-oxoethyl]-18-methylnonadec-10-enoic acid?
(E)-2-[2-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]anilino]-2-oxoethyl]-18-methylnonadec-10-enoic acid has a molecular weight of 754.63 g/mol, XLogP of 11.58, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]anilino]-2-oxoethyl]-18-methylnonadec-10-enoic acid is sourced from PubChem (CID 135754229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).