[[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate

C16H13Cl3N2O3 — CID 2726450

IUPAC[[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate
SMILESNC(=NOC(=O)C(Cl)Cl)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13Cl3N2O3/c17-12-5-1-10(2-6-12)9-23-13-7-3-11(4-8-13)15(20)21-24-16(22)14(18)19/h1-8,14H,9H2,(H2,20,21)
InChIKeyZCZLAWFGBJXPKA-UHFFFAOYSA-N
MW387.65 g/mol
LogP3.89
Rot. Bonds6

About [[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate

[[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate (PubChem CID 2726450) has the molecular formula C16H13Cl3N2O3 and a molecular weight of 387.65 g/mol. Its IUPAC name is [[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate.

Molecular Properties

Compound Name[[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate
PubChem CID2726450
Molecular FormulaC16H13Cl3N2O3
Molecular Weight387.65 g/mol
Exact Mass386.00
IUPAC Name[[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate
SMILESNC(=NOC(=O)C(Cl)Cl)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13Cl3N2O3/c17-12-5-1-10(2-6-12)9-23-13-7-3-11(4-8-13)15(20)21-24-16(22)14(18)19/h1-8,14H,9H2,(H2,20,21)
InChIKeyZCZLAWFGBJXPKA-UHFFFAOYSA-N
XLogP3.89
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.65
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

[(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 28958492
2-(2,2-dichloroacetyl)oxyimino-2-(4-phenylmethoxyphenyl)acetic acid
CID 88788273
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-ethylphenoxy)acetate
CID 2913363
[[amino-(4-methylphenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 5000485
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885364
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate
CID 19294106
propan-2-yl 4-[(4-chlorophenyl)methoxy]benzoate
CID 82186223
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
CID 2204314
[4-[(4-chlorophenyl)methoxy]phenyl]-cyclopropylmethanone
CID 6482541
N'-benzoyl-4-[(4-chlorophenoxy)methyl]benzohydrazide
CID 4880251
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate
CID 19298404
prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate
CID 13176547

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate?
The IUPAC name of [[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate (CID 2726450) is [[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate.
What is the SMILES notation for [[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate?
The canonical SMILES for [[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate is NC(=NOC(=O)C(Cl)Cl)c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of [[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate?
The InChIKey is ZCZLAWFGBJXPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O3/c17-12-5-1-10(2-6-12)9-23-13-7-3-11(4-8-13)15(20)21-24-16(22)14(18)19/h1-8,14H,9H2,(H2,20,21).
What are the key properties of [[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate?
[[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate has a molecular weight of 387.65 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate is sourced from PubChem (CID 2726450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).