ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate

C24H22N2O4 — CID 11101480

IUPACethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22N2O4/c1-2-30-24(27)22(17-18-13-15-21(16-14-18)26(28)29)25-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,22H,2,17H2,1H3
InChIKeyDILJEQOWOXJJOD-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.61
Rot. Bonds8

About ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate

ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate (PubChem CID 11101480) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate
PubChem CID11101480
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Nameethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22N2O4/c1-2-30-24(27)22(17-18-13-15-21(16-14-18)26(28)29)25-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,22H,2,17H2,1H3
InChIKeyDILJEQOWOXJJOD-UHFFFAOYSA-N
XLogP4.61
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate
CID 22507372
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethyl (2R)-2-(benzhydrylideneamino)-3-[4-(5-formylthiophen-3-yl)phenyl]propanoate
CID 102090882
ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate
CID 174437990
ethyl (5E)-2-(benzhydrylideneamino)-5-(2,4-dinitrophenoxy)iminohexanoate
CID 70678072
methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate
CID 58678419
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
prop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate
CID 101401210
ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride
CID 157201126
3-(benzhydrylideneamino)-4-phenylbutan-2-one
CID 22967228

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate (CID 11101480) is ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate is CCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate?
The InChIKey is DILJEQOWOXJJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-2-30-24(27)22(17-18-13-15-21(16-14-18)26(28)29)25-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,22H,2,17H2,1H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate?
ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate has a molecular weight of 402.45 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 11101480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).