methyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate

C27H29NO2 — CID 164888029

IUPACmethyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate
SMILESCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H29NO2/c1-27(2,3)23-17-15-20(16-18-23)24(19-25(29)30-4)28-26(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-18,24H,19H2,1-4H3
InChIKeyYVXFFPKYKJZECQ-UHFFFAOYSA-N
MW399.53 g/mol
LogP6.13
Rot. Bonds6

About methyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate

methyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate (PubChem CID 164888029) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is methyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate
PubChem CID164888029
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Namemethyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate
SMILESCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H29NO2/c1-27(2,3)23-17-15-20(16-18-23)24(19-25(29)30-4)28-26(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-18,24H,19H2,1-4H3
InChIKeyYVXFFPKYKJZECQ-UHFFFAOYSA-N
XLogP6.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 56.13
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

methyl 3-(benzhydrylideneamino)-3-trimethylsilylpropanoate
CID 164888051
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
CID 46637564
(2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid
CID 102180330
methyl 3-[4-(2-bromo-2-methylpropanoyl)phenyl]-3-phenylpropanoate
CID 68861696
1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate
CID 164888054
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714
methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate
CID 134842570
methyl 3-(benzhydrylideneamino)-3-cyclohexyloxypropanoate
CID 164888049
methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
methyl 3-benzamidobutanoate
CID 10857046
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 159705023

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate?
The IUPAC name of methyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate (CID 164888029) is methyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate.
What is the SMILES notation for methyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate?
The canonical SMILES for methyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate is COC(=O)CC(N=C(c1ccccc1)c1ccccc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate?
The InChIKey is YVXFFPKYKJZECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c1-27(2,3)23-17-15-20(16-18-23)24(19-25(29)30-4)28-26(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-18,24H,19H2,1-4H3.
What are the key properties of methyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate?
methyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate has a molecular weight of 399.53 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate is sourced from PubChem (CID 164888029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).