ethyl 4-(benzhydrylideneamino)-4-(4-methoxyphenyl)-2,2-dimethylbutanoate

C28H31NO3 — CID 162420286

IUPACethyl 4-(benzhydrylideneamino)-4-(4-methoxyphenyl)-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)CC(N=C(c1ccccc1)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C28H31NO3/c1-5-32-27(30)28(2,3)20-25(21-16-18-24(31-4)19-17-21)29-26(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-19,25H,5,20H2,1-4H3
InChIKeyLDXUFUDZCOSTFU-UHFFFAOYSA-N
MW429.56 g/mol
LogP6.25
Rot. Bonds9

About ethyl 4-(benzhydrylideneamino)-4-(4-methoxyphenyl)-2,2-dimethylbutanoate

ethyl 4-(benzhydrylideneamino)-4-(4-methoxyphenyl)-2,2-dimethylbutanoate (PubChem CID 162420286) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is ethyl 4-(benzhydrylideneamino)-4-(4-methoxyphenyl)-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 4-(benzhydrylideneamino)-4-(4-methoxyphenyl)-2,2-dimethylbutanoate
PubChem CID162420286
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Nameethyl 4-(benzhydrylideneamino)-4-(4-methoxyphenyl)-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)CC(N=C(c1ccccc1)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C28H31NO3/c1-5-32-27(30)28(2,3)20-25(21-16-18-24(31-4)19-17-21)29-26(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-19,25H,5,20H2,1-4H3
InChIKeyLDXUFUDZCOSTFU-UHFFFAOYSA-N
XLogP6.25
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(benzhydrylideneamino)-4-(4-methoxyphenyl)-2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1-(4-methoxybenzyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 10407491
Benzylimidobis(p-methoxyphenyl)methane
CID 68233
(S)-methyl 5-(4-(benzyloxy)phenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 59164837
ethyl 1-(benzylnitroso)-6-methoxy-3-phenyl-1H-indene-2-carboxylate
CID 44443520
ethyl 5'-(4-fluoro-3-methoxyphenyl)-4',4'-dimethyl-1-phenylspiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate
CID 164675119
Tert-butyl 2-(benzhydrylideneamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 10718207
[4-(Benzhydryliminomethyl)phenyl] acetate
CID 11142075
2-Phenyl-4-(4-benzyloxybenzyl)-5-oxazolinone
CID 12854277
2-[1-[[1-(4-Ethoxyphenyl)ethylideneamino]methyl]cyclohexyl]acetic acid
CID 56834926
2-[1-[[(4-Ethoxyphenyl)methylideneamino]methyl]cyclohexyl]acetic acid
CID 56834927
2-[1-[[(4-Methoxyphenyl)methylideneamino]methyl]cyclohexyl]acetic acid
CID 76318948
propyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
CID 58594293

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzhydrylideneamino)-4-(4-methoxyphenyl)-2,2-dimethylbutanoate?
The IUPAC name of ethyl 4-(benzhydrylideneamino)-4-(4-methoxyphenyl)-2,2-dimethylbutanoate (CID 162420286) is ethyl 4-(benzhydrylideneamino)-4-(4-methoxyphenyl)-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 4-(benzhydrylideneamino)-4-(4-methoxyphenyl)-2,2-dimethylbutanoate?
The canonical SMILES for ethyl 4-(benzhydrylideneamino)-4-(4-methoxyphenyl)-2,2-dimethylbutanoate is CCOC(=O)C(C)(C)CC(N=C(c1ccccc1)c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(benzhydrylideneamino)-4-(4-methoxyphenyl)-2,2-dimethylbutanoate?
The InChIKey is LDXUFUDZCOSTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3/c1-5-32-27(30)28(2,3)20-25(21-16-18-24(31-4)19-17-21)29-26(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-19,25H,5,20H2,1-4H3.
What are the key properties of ethyl 4-(benzhydrylideneamino)-4-(4-methoxyphenyl)-2,2-dimethylbutanoate?
ethyl 4-(benzhydrylideneamino)-4-(4-methoxyphenyl)-2,2-dimethylbutanoate has a molecular weight of 429.56 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzhydrylideneamino)-4-(4-methoxyphenyl)-2,2-dimethylbutanoate is sourced from PubChem (CID 162420286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).