tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate

C26H26INO2 — CID 74369383

IUPACtert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1I)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26INO2/c1-26(2,3)30-25(29)23(18-21-16-10-11-17-22(21)27)28-24(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17,23H,18H2,1-3H3
InChIKeyASGOTCBNOSMETI-UHFFFAOYSA-N
MW511.40 g/mol
LogP6.08
Rot. Bonds6

About tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate

tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate (PubChem CID 74369383) has the molecular formula C26H26INO2 and a molecular weight of 511.40 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate
PubChem CID74369383
Molecular FormulaC26H26INO2
Molecular Weight511.40 g/mol
Exact Mass511.10
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1I)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26INO2/c1-26(2,3)30-25(29)23(18-21-16-10-11-17-22(21)27)28-24(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17,23H,18H2,1-3H3
InChIKeyASGOTCBNOSMETI-UHFFFAOYSA-N
XLogP6.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.40
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-(benzhydrylideneamino)-3-dimethylsilylpropanoate
CID 174032686
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11360059
tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11725386
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
CID 125473245
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate
CID 177062649
tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate
CID 72980343
5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
CID 73300495
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate
CID 138660032
tert-butyl (2R)-2-(benzhydrylideneamino)-3-(3,5-difluoro-2-iodo-6-methoxyphenyl)propanoate
CID 177062623
tert-butyl (2S)-2-(benzhydrylideneamino)-3-[2-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate
CID 87091226
tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate
CID 58911908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate (CID 74369383) is tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate is CC(C)(C)OC(=O)C(Cc1ccccc1I)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate?
The InChIKey is ASGOTCBNOSMETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26INO2/c1-26(2,3)30-25(29)23(18-21-16-10-11-17-22(21)27)28-24(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17,23H,18H2,1-3H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate?
tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate has a molecular weight of 511.40 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate is sourced from PubChem (CID 74369383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).