methyl 2-[(1,2-dichloro-2,2-diphenylethylidene)amino]-3-phenylpropanoate

C24H21Cl2NO2 — CID 134873104

IUPACmethyl 2-[(1,2-dichloro-2,2-diphenylethylidene)amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)/N=C(\Cl)C(Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21Cl2NO2/c1-29-22(28)21(17-18-11-5-2-6-12-18)27-23(25)24(26,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3/b27-23-
InChIKeyDKUBYSREAJVTAT-VYIQYICTSA-N
MW426.34 g/mol
LogP5.59
Rot. Bonds7

About methyl 2-[(1,2-dichloro-2,2-diphenylethylidene)amino]-3-phenylpropanoate

methyl 2-[(1,2-dichloro-2,2-diphenylethylidene)amino]-3-phenylpropanoate (PubChem CID 134873104) has the molecular formula C24H21Cl2NO2 and a molecular weight of 426.34 g/mol. Its IUPAC name is methyl 2-[(1,2-dichloro-2,2-diphenylethylidene)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(1,2-dichloro-2,2-diphenylethylidene)amino]-3-phenylpropanoate
PubChem CID134873104
Molecular FormulaC24H21Cl2NO2
Molecular Weight426.34 g/mol
Exact Mass425.09
IUPAC Namemethyl 2-[(1,2-dichloro-2,2-diphenylethylidene)amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)/N=C(\Cl)C(Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21Cl2NO2/c1-29-22(28)21(17-18-11-5-2-6-12-18)27-23(25)24(26,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3/b27-23-
InChIKeyDKUBYSREAJVTAT-VYIQYICTSA-N
XLogP5.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 55.59
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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Related Compounds

lithium N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 101032578
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate
CID 58678419
methyl (2R)-2-[[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]methylideneamino]-3-phenylpropanoate
CID 10525343
methyl (2S)-3-phenyl-2-(2-tritylhydrazinyl)propanoate
CID 142662047
methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135404719
acetonitrile;2-N,6-N-bis[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]pyridine-2,6-dicarboximidate;palladium(2+)
CID 15973834
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,2-dichloro-2,2-diphenylethylidene)amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(1,2-dichloro-2,2-diphenylethylidene)amino]-3-phenylpropanoate (CID 134873104) is methyl 2-[(1,2-dichloro-2,2-diphenylethylidene)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(1,2-dichloro-2,2-diphenylethylidene)amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(1,2-dichloro-2,2-diphenylethylidene)amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)/N=C(\Cl)C(Cl)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[(1,2-dichloro-2,2-diphenylethylidene)amino]-3-phenylpropanoate?
The InChIKey is DKUBYSREAJVTAT-VYIQYICTSA-N. The full InChI is InChI=1S/C24H21Cl2NO2/c1-29-22(28)21(17-18-11-5-2-6-12-18)27-23(25)24(26,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3/b27-23-.
What are the key properties of methyl 2-[(1,2-dichloro-2,2-diphenylethylidene)amino]-3-phenylpropanoate?
methyl 2-[(1,2-dichloro-2,2-diphenylethylidene)amino]-3-phenylpropanoate has a molecular weight of 426.34 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,2-dichloro-2,2-diphenylethylidene)amino]-3-phenylpropanoate is sourced from PubChem (CID 134873104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).