tert-butyl 2-(benzhydrylideneamino)-3-(3,4-dimethoxyphenyl)propanoate

C28H31NO4 — CID 10718207

IUPACtert-butyl 2-(benzhydrylideneamino)-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CC(N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C28H31NO4/c1-28(2,3)33-27(30)23(18-20-16-17-24(31-4)25(19-20)32-5)29-26(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-17,19,23H,18H2,1-5H3
InChIKeyDMTGHFHWOVUPMS-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.49
Rot. Bonds8

About tert-butyl 2-(benzhydrylideneamino)-3-(3,4-dimethoxyphenyl)propanoate

tert-butyl 2-(benzhydrylideneamino)-3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 10718207) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-3-(3,4-dimethoxyphenyl)propanoate
PubChem CID10718207
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CC(N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C28H31NO4/c1-28(2,3)33-27(30)23(18-20-16-17-24(31-4)25(19-20)32-5)29-26(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-17,19,23H,18H2,1-5H3
InChIKeyDMTGHFHWOVUPMS-UHFFFAOYSA-N
XLogP5.49
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3-(3,4-dimethoxyphenyl)propanoate (CID 10718207) is tert-butyl 2-(benzhydrylideneamino)-3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-3-(3,4-dimethoxyphenyl)propanoate is COc1ccc(CC(N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is DMTGHFHWOVUPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-28(2,3)33-27(30)23(18-20-16-17-24(31-4)25(19-20)32-5)29-26(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-17,19,23H,18H2,1-5H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-3-(3,4-dimethoxyphenyl)propanoate?
tert-butyl 2-(benzhydrylideneamino)-3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 445.56 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzhydrylideneamino)-3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 10718207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).