(2,4,5-trichlorophenyl) N-[(E)-2-[(2,4,5-trichlorophenoxy)carbonylamino]ethenyl]carbamate

C16H8Cl6N2O4 — CID 3033549

IUPAC(2,4,5-trichlorophenyl) N-[(E)-2-[(2,4,5-trichlorophenoxy)carbonylamino]ethenyl]carbamate
SMILESO=C(N/C=C/NC(=O)Oc1cc(Cl)c(Cl)cc1Cl)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H8Cl6N2O4/c17-7-3-11(21)13(5-9(7)19)27-15(25)23-1-2-24-16(26)28-14-6-10(20)8(18)4-12(14)22/h1-6H,(H,23,25)(H,24,26)/b2-1+
InChIKeyCEDCFCMKDWXNNH-OWOJBTEDSA-N
MW504.97 g/mol
LogP6.96
Rot. Bonds4

About (2,4,5-trichlorophenyl) N-[(E)-2-[(2,4,5-trichlorophenoxy)carbonylamino]ethenyl]carbamate

(2,4,5-trichlorophenyl) N-[(E)-2-[(2,4,5-trichlorophenoxy)carbonylamino]ethenyl]carbamate (PubChem CID 3033549) has the molecular formula C16H8Cl6N2O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is (2,4,5-trichlorophenyl) N-[(E)-2-[(2,4,5-trichlorophenoxy)carbonylamino]ethenyl]carbamate.

Molecular Properties

Compound Name(2,4,5-trichlorophenyl) N-[(E)-2-[(2,4,5-trichlorophenoxy)carbonylamino]ethenyl]carbamate
PubChem CID3033549
Molecular FormulaC16H8Cl6N2O4
Molecular Weight504.97 g/mol
Exact Mass501.86
IUPAC Name(2,4,5-trichlorophenyl) N-[(E)-2-[(2,4,5-trichlorophenoxy)carbonylamino]ethenyl]carbamate
SMILESO=C(N/C=C/NC(=O)Oc1cc(Cl)c(Cl)cc1Cl)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H8Cl6N2O4/c17-7-3-11(21)13(5-9(7)19)27-15(25)23-1-2-24-16(26)28-14-6-10(20)8(18)4-12(14)22/h1-6H,(H,23,25)(H,24,26)/b2-1+
InChIKeyCEDCFCMKDWXNNH-OWOJBTEDSA-N
XLogP6.96
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2,4,5-trichlorophenyl) N-chlorosulfonylcarbamate
CID 116799063
(2,4,5-trichlorophenyl) N-(2,4-dichlorophenyl)carbamate
CID 4086863
methyl (E)-3-(2,4,5-trichlorophenoxy)but-2-enoate
CID 5382789
(2,4,5-trichlorophenyl) N-(2,4-dimethylphenyl)carbamate
CID 3311503
(2,4,5-trichlorophenyl) cyclopropanecarboxylate
CID 91694706
(2,4,5-trichlorophenyl) 2,3,4,5,6-pentafluorobenzoate
CID 91732062
(2-chloro-4,5-dimethylphenyl) N-methylcarbamate;hydrochloride
CID 172729732
(2,4,5-trichlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 13055275
[2-chloro-4-[2-(methoxycarbonylamino)ethenyl]phenyl] acetate
CID 54197751
(2-chlorophenyl) N-ethenylcarbamate
CID 71409284
1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate
CID 91716972
potassium (2,4,5-trichlorophenoxy)methanedithioic acid
CID 54609155

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trichlorophenyl) N-[(E)-2-[(2,4,5-trichlorophenoxy)carbonylamino]ethenyl]carbamate?
The IUPAC name of (2,4,5-trichlorophenyl) N-[(E)-2-[(2,4,5-trichlorophenoxy)carbonylamino]ethenyl]carbamate (CID 3033549) is (2,4,5-trichlorophenyl) N-[(E)-2-[(2,4,5-trichlorophenoxy)carbonylamino]ethenyl]carbamate.
What is the SMILES notation for (2,4,5-trichlorophenyl) N-[(E)-2-[(2,4,5-trichlorophenoxy)carbonylamino]ethenyl]carbamate?
The canonical SMILES for (2,4,5-trichlorophenyl) N-[(E)-2-[(2,4,5-trichlorophenoxy)carbonylamino]ethenyl]carbamate is O=C(N/C=C/NC(=O)Oc1cc(Cl)c(Cl)cc1Cl)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of (2,4,5-trichlorophenyl) N-[(E)-2-[(2,4,5-trichlorophenoxy)carbonylamino]ethenyl]carbamate?
The InChIKey is CEDCFCMKDWXNNH-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H8Cl6N2O4/c17-7-3-11(21)13(5-9(7)19)27-15(25)23-1-2-24-16(26)28-14-6-10(20)8(18)4-12(14)22/h1-6H,(H,23,25)(H,24,26)/b2-1+.
What are the key properties of (2,4,5-trichlorophenyl) N-[(E)-2-[(2,4,5-trichlorophenoxy)carbonylamino]ethenyl]carbamate?
(2,4,5-trichlorophenyl) N-[(E)-2-[(2,4,5-trichlorophenoxy)carbonylamino]ethenyl]carbamate has a molecular weight of 504.97 g/mol, XLogP of 6.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trichlorophenyl) N-[(E)-2-[(2,4,5-trichlorophenoxy)carbonylamino]ethenyl]carbamate is sourced from PubChem (CID 3033549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).