ethyl 3-(benzhydrylideneamino)-3-(3-chlorophenyl)propanoate

C24H22ClNO2 — CID 166517433

IUPACethyl 3-(benzhydrylideneamino)-3-(3-chlorophenyl)propanoate
SMILESCCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C24H22ClNO2/c1-2-28-23(27)17-22(20-14-9-15-21(25)16-20)26-24(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-16,22H,2,17H2,1H3
InChIKeyUHBLCSDAYUKZBR-UHFFFAOYSA-N
MW391.90 g/mol
LogP5.87
Rot. Bonds7

About ethyl 3-(benzhydrylideneamino)-3-(3-chlorophenyl)propanoate

ethyl 3-(benzhydrylideneamino)-3-(3-chlorophenyl)propanoate (PubChem CID 166517433) has the molecular formula C24H22ClNO2 and a molecular weight of 391.90 g/mol. Its IUPAC name is ethyl 3-(benzhydrylideneamino)-3-(3-chlorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(benzhydrylideneamino)-3-(3-chlorophenyl)propanoate
PubChem CID166517433
Molecular FormulaC24H22ClNO2
Molecular Weight391.90 g/mol
Exact Mass391.13
IUPAC Nameethyl 3-(benzhydrylideneamino)-3-(3-chlorophenyl)propanoate
SMILESCCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C24H22ClNO2/c1-2-28-23(27)17-22(20-14-9-15-21(25)16-20)26-24(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-16,22H,2,17H2,1H3
InChIKeyUHBLCSDAYUKZBR-UHFFFAOYSA-N
XLogP5.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-(benzhydrylideneamino)-3-(4-chlorophenyl)propanoate
CID 21940386
Ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-fluorophenyl)propanoate
CID 58222093
methyl 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 67032104
Ethyl 2-(benzhydrylideneamino)-2-(4-chloro-2-fluorophenyl)acetate
CID 88999025
Ethyl 3-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]imino-4,4,4-trifluorobutanoate
CID 91231710
Ethyl 2-(benzhydrylideneamino)-3-(2-chloro-4-fluorophenyl)propanoate
CID 145830831
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate
CID 151931246
Methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-fluorophenyl)propanoate
CID 165177406
methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(5-chloro-2-fluorophenyl)methyl]cyclopent-2-ene-1-carboxylate
CID 177365277
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate
CID 16069422
tert-butyl (2R)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)propanoate
CID 24741381
tert-butyl (2R)-2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate
CID 24945189

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzhydrylideneamino)-3-(3-chlorophenyl)propanoate?
The IUPAC name of ethyl 3-(benzhydrylideneamino)-3-(3-chlorophenyl)propanoate (CID 166517433) is ethyl 3-(benzhydrylideneamino)-3-(3-chlorophenyl)propanoate.
What is the SMILES notation for ethyl 3-(benzhydrylideneamino)-3-(3-chlorophenyl)propanoate?
The canonical SMILES for ethyl 3-(benzhydrylideneamino)-3-(3-chlorophenyl)propanoate is CCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of ethyl 3-(benzhydrylideneamino)-3-(3-chlorophenyl)propanoate?
The InChIKey is UHBLCSDAYUKZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO2/c1-2-28-23(27)17-22(20-14-9-15-21(25)16-20)26-24(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-16,22H,2,17H2,1H3.
What are the key properties of ethyl 3-(benzhydrylideneamino)-3-(3-chlorophenyl)propanoate?
ethyl 3-(benzhydrylideneamino)-3-(3-chlorophenyl)propanoate has a molecular weight of 391.90 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzhydrylideneamino)-3-(3-chlorophenyl)propanoate is sourced from PubChem (CID 166517433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).