methyl 2-[1-(benzhydrylideneamino)cyclopropyl]-2-chloroacetate

C19H18ClNO2 — CID 10903551

IUPACmethyl 2-[1-(benzhydrylideneamino)cyclopropyl]-2-chloroacetate
SMILESCOC(=O)C(Cl)C1(N=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C19H18ClNO2/c1-23-18(22)17(20)19(12-13-19)21-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17H,12-13H2,1H3
InChIKeyVQJISNKVVQTNDT-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.84
Rot. Bonds5

About methyl 2-[1-(benzhydrylideneamino)cyclopropyl]-2-chloroacetate

methyl 2-[1-(benzhydrylideneamino)cyclopropyl]-2-chloroacetate (PubChem CID 10903551) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is methyl 2-[1-(benzhydrylideneamino)cyclopropyl]-2-chloroacetate.

Molecular Properties

Compound Namemethyl 2-[1-(benzhydrylideneamino)cyclopropyl]-2-chloroacetate
PubChem CID10903551
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Namemethyl 2-[1-(benzhydrylideneamino)cyclopropyl]-2-chloroacetate
SMILESCOC(=O)C(Cl)C1(N=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C19H18ClNO2/c1-23-18(22)17(20)19(12-13-19)21-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17H,12-13H2,1H3
InChIKeyVQJISNKVVQTNDT-UHFFFAOYSA-N
XLogP3.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.84
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(benzhydrylideneamino)cyclopropyl]-2-chloroacetate?
The IUPAC name of methyl 2-[1-(benzhydrylideneamino)cyclopropyl]-2-chloroacetate (CID 10903551) is methyl 2-[1-(benzhydrylideneamino)cyclopropyl]-2-chloroacetate.
What is the SMILES notation for methyl 2-[1-(benzhydrylideneamino)cyclopropyl]-2-chloroacetate?
The canonical SMILES for methyl 2-[1-(benzhydrylideneamino)cyclopropyl]-2-chloroacetate is COC(=O)C(Cl)C1(N=C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of methyl 2-[1-(benzhydrylideneamino)cyclopropyl]-2-chloroacetate?
The InChIKey is VQJISNKVVQTNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2/c1-23-18(22)17(20)19(12-13-19)21-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17H,12-13H2,1H3.
What are the key properties of methyl 2-[1-(benzhydrylideneamino)cyclopropyl]-2-chloroacetate?
methyl 2-[1-(benzhydrylideneamino)cyclopropyl]-2-chloroacetate has a molecular weight of 327.81 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(benzhydrylideneamino)cyclopropyl]-2-chloroacetate is sourced from PubChem (CID 10903551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).