methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(3,4-dichlorophenyl)carbamoyloxyimino]acetate

C16H9Cl3F3N3O4 — CID 53396587

IUPACmethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(3,4-dichlorophenyl)carbamoyloxyimino]acetate
SMILESCOC(=O)C(=NOC(=O)Nc1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H9Cl3F3N3O4/c1-28-14(26)13(12-11(19)4-7(6-23-12)16(20,21)22)25-29-15(27)24-8-2-3-9(17)10(18)5-8/h2-6H,1H3,(H,24,27)
InChIKeyCDYMTQKFZUFUQU-UHFFFAOYSA-N
MW470.62 g/mol
LogP5.19
Rot. Bonds4

About methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(3,4-dichlorophenyl)carbamoyloxyimino]acetate

methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(3,4-dichlorophenyl)carbamoyloxyimino]acetate (PubChem CID 53396587) has the molecular formula C16H9Cl3F3N3O4 and a molecular weight of 470.62 g/mol. Its IUPAC name is methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(3,4-dichlorophenyl)carbamoyloxyimino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(3,4-dichlorophenyl)carbamoyloxyimino]acetate
PubChem CID53396587
Molecular FormulaC16H9Cl3F3N3O4
Molecular Weight470.62 g/mol
Exact Mass468.96
IUPAC Namemethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(3,4-dichlorophenyl)carbamoyloxyimino]acetate
SMILESCOC(=O)C(=NOC(=O)Nc1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H9Cl3F3N3O4/c1-28-14(26)13(12-11(19)4-7(6-23-12)16(20,21)22)25-29-15(27)24-8-2-3-9(17)10(18)5-8/h2-6H,1H3,(H,24,27)
InChIKeyCDYMTQKFZUFUQU-UHFFFAOYSA-N
XLogP5.19
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino] N-(2,4-dichlorophenyl)carbamate
CID 3839688
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954
methyl (Z)-3-(1,3-benzodioxol-5-ylamino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
CID 6517584
methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2,2-dimethyl-3-[(2-methyl-6,7-dihydro-5H-quinolin-8-ylidene)amino]oxypropoxy]iminoacetate
CID 123212954
methyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
CID 3850728
methyl 3-(3-chloro-2-methylanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
CID 3315143
methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(2,3,4-trifluoroanilino)prop-2-enoate
CID 3753340
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid
CID 139035182
1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea
CID 2745993
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one
CID 7075350
3-chloro-N-[3-chloro-2-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 2779745

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(3,4-dichlorophenyl)carbamoyloxyimino]acetate?
The IUPAC name of methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(3,4-dichlorophenyl)carbamoyloxyimino]acetate (CID 53396587) is methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(3,4-dichlorophenyl)carbamoyloxyimino]acetate.
What is the SMILES notation for methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(3,4-dichlorophenyl)carbamoyloxyimino]acetate?
The canonical SMILES for methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(3,4-dichlorophenyl)carbamoyloxyimino]acetate is COC(=O)C(=NOC(=O)Nc1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(3,4-dichlorophenyl)carbamoyloxyimino]acetate?
The InChIKey is CDYMTQKFZUFUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3F3N3O4/c1-28-14(26)13(12-11(19)4-7(6-23-12)16(20,21)22)25-29-15(27)24-8-2-3-9(17)10(18)5-8/h2-6H,1H3,(H,24,27).
What are the key properties of methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(3,4-dichlorophenyl)carbamoyloxyimino]acetate?
methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(3,4-dichlorophenyl)carbamoyloxyimino]acetate has a molecular weight of 470.62 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(3,4-dichlorophenyl)carbamoyloxyimino]acetate is sourced from PubChem (CID 53396587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).