ethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate

C30H26BrNO2 — CID 155114411

IUPACethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C30H26BrNO2/c1-2-34-30(33)29(27(22-13-6-3-7-14-22)25-19-12-20-26(31)21-25)32-28(23-15-8-4-9-16-23)24-17-10-5-11-18-24/h3-21,27,29H,2H2,1H3
InChIKeyORCIFKIDCLGTHF-UHFFFAOYSA-N
MW512.45 g/mol
LogP7.05
Rot. Bonds8

About ethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate

ethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate (PubChem CID 155114411) has the molecular formula C30H26BrNO2 and a molecular weight of 512.45 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate
PubChem CID155114411
Molecular FormulaC30H26BrNO2
Molecular Weight512.45 g/mol
Exact Mass511.11
IUPAC Nameethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C30H26BrNO2/c1-2-34-30(33)29(27(22-13-6-3-7-14-22)25-19-12-20-26(31)21-25)32-28(23-15-8-4-9-16-23)24-17-10-5-11-18-24/h3-21,27,29H,2H2,1H3
InChIKeyORCIFKIDCLGTHF-UHFFFAOYSA-N
XLogP7.05
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.45
LogP ≤ 57.05
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

ethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate
CID 25137573
1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate
CID 11465269
ethyl N-benzoyl-3-bromobenzenecarboximidate
CID 118586783
ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate
CID 73226409
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
ethyl (3R)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171239258
ethyl (3S)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245971
ethyl (2S)-2-(3-bromophenoxy)butanoate
CID 40628551
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
methyl (2R)-2-[(3-bromobenzoyl)amino]-2-phenylacetate
CID 40541065
ethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate
CID 62352919
ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate
CID 125495060

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate (CID 155114411) is ethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate is CCOC(=O)C(N=C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate?
The InChIKey is ORCIFKIDCLGTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrNO2/c1-2-34-30(33)29(27(22-13-6-3-7-14-22)25-19-12-20-26(31)21-25)32-28(23-15-8-4-9-16-23)24-17-10-5-11-18-24/h3-21,27,29H,2H2,1H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate?
ethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate has a molecular weight of 512.45 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate is sourced from PubChem (CID 155114411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).