tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate

C27H26F2INO3 — CID 177062649

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate
SMILESCOc1c(F)cc(I)c(F)c1C[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H26F2INO3/c1-27(2,3)34-26(32)22(15-19-23(29)21(30)16-20(28)25(19)33-4)31-24(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,22H,15H2,1-4H3/t22-/m0/s1
InChIKeyQDADJKIVZJDMFH-QFIPXVFZSA-N
MW577.41 g/mol
LogP6.37
Rot. Bonds7

About tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate

tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate (PubChem CID 177062649) has the molecular formula C27H26F2INO3 and a molecular weight of 577.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate
PubChem CID177062649
Molecular FormulaC27H26F2INO3
Molecular Weight577.41 g/mol
Exact Mass577.09
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate
SMILESCOc1c(F)cc(I)c(F)c1C[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H26F2INO3/c1-27(2,3)34-26(32)22(15-19-23(29)21(30)16-20(28)25(19)33-4)31-24(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,22H,15H2,1-4H3/t22-/m0/s1
InChIKeyQDADJKIVZJDMFH-QFIPXVFZSA-N
XLogP6.37
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.41
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-(3,5-difluoro-2-iodo-6-methoxyphenyl)propanoate
CID 177062623
tert-butyl (2S)-2-amino-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate
CID 177062628
tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate
CID 74369383
tert-butyl 2-(benzhydrylideneamino)-3-(4-cyano-3-fluorophenyl)propanoate
CID 87083367
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate
CID 138660032
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 138660301
tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate
CID 72980343
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
CID 125473245
5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
CID 73300495
tert-butyl (2R)-2-(benzhydrylideneamino)-3-dimethylsilylpropanoate
CID 174032686
tert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate
CID 134907500
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate (CID 177062649) is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate is COc1c(F)cc(I)c(F)c1C[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate?
The InChIKey is QDADJKIVZJDMFH-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26F2INO3/c1-27(2,3)34-26(32)22(15-19-23(29)21(30)16-20(28)25(19)33-4)31-24(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,22H,15H2,1-4H3/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate?
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate has a molecular weight of 577.41 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate is sourced from PubChem (CID 177062649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).