(1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate

C12H11Cl4NO2 — CID 88682978

IUPAC(1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)ON=C(C(Cl)Cl)C(Cl)Cl
InChIInChI=1S/C12H11Cl4NO2/c13-11(14)10(12(15)16)17-19-9(18)7-6-8-4-2-1-3-5-8/h1-5,11-12H,6-7H2
InChIKeyHFKGJEKVSYEEMZ-UHFFFAOYSA-N
MW343.04 g/mol
LogP4.13
Rot. Bonds6

About (1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate

(1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate (PubChem CID 88682978) has the molecular formula C12H11Cl4NO2 and a molecular weight of 343.04 g/mol. Its IUPAC name is (1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate.

Molecular Properties

Compound Name(1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate
PubChem CID88682978
Molecular FormulaC12H11Cl4NO2
Molecular Weight343.04 g/mol
Exact Mass340.95
IUPAC Name(1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)ON=C(C(Cl)Cl)C(Cl)Cl
InChIInChI=1S/C12H11Cl4NO2/c13-11(14)10(12(15)16)17-19-9(18)7-6-8-4-2-1-3-5-8/h1-5,11-12H,6-7H2
InChIKeyHFKGJEKVSYEEMZ-UHFFFAOYSA-N
XLogP4.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.04
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

(benzhydrylideneamino) 3-phenylpropanoate
CID 91344070
dichloromethyl 3-phenylpropanoate
CID 174396202
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
carbamoyl 3-phenylpropanoate
CID 56614916
[(Z)-[(4-chlorophenyl)-pyridin-4-ylmethylidene]amino] 3-phenylpropanoate
CID 43915241
[(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate
CID 3700109
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-phenylpropanoate
CID 5348619
[[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate
CID 2888204
[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3-phenylpropanoate
CID 3645854
2-chloroethyl 3-phenylpropanoate
CID 13096483
azane;benzyl 3-phenylpropanoate
CID 175136325

Frequently Asked Questions

What is the IUPAC name of (1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate?
The IUPAC name of (1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate (CID 88682978) is (1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate.
What is the SMILES notation for (1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate?
The canonical SMILES for (1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate is O=C(CCc1ccccc1)ON=C(C(Cl)Cl)C(Cl)Cl.
What is the InChIKey of (1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate?
The InChIKey is HFKGJEKVSYEEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl4NO2/c13-11(14)10(12(15)16)17-19-9(18)7-6-8-4-2-1-3-5-8/h1-5,11-12H,6-7H2.
What are the key properties of (1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate?
(1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate has a molecular weight of 343.04 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate is sourced from PubChem (CID 88682978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).