tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)pent-4-enoate

C28H28ClNO2 — CID 101259391

IUPACtert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)pent-4-enoate
SMILESC=C[C@@H](c1cccc(Cl)c1)[C@@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H28ClNO2/c1-5-24(22-17-12-18-23(29)19-22)26(27(31)32-28(2,3)4)30-25(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h5-19,24,26H,1H2,2-4H3/t24-,26+/m0/s1
InChIKeySMKUVNRTGBHLGM-AZGAKELHSA-N
MW445.99 g/mol
LogP6.86
Rot. Bonds7

About tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)pent-4-enoate

tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)pent-4-enoate (PubChem CID 101259391) has the molecular formula C28H28ClNO2 and a molecular weight of 445.99 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)pent-4-enoate
PubChem CID101259391
Molecular FormulaC28H28ClNO2
Molecular Weight445.99 g/mol
Exact Mass445.18
IUPAC Nametert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)pent-4-enoate
SMILESC=C[C@@H](c1cccc(Cl)c1)[C@@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H28ClNO2/c1-5-24(22-17-12-18-23(29)19-22)26(27(31)32-28(2,3)4)30-25(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h5-19,24,26H,1H2,2-4H3/t24-,26+/m0/s1
InChIKeySMKUVNRTGBHLGM-AZGAKELHSA-N
XLogP6.86
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.99
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate
CID 25137573
tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 132548165
tert-butyl 2-amino-3-phenylpent-4-enoate
CID 154715254
2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445020
tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate
CID 164671324
tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate
CID 58911908
tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-ethenyl-7-phenylmethoxyheptanoate
CID 164670722
tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate
CID 175974441
tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate
CID 87428032
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11360059
tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11725386
ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate
CID 73226409

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)pent-4-enoate?
The IUPAC name of tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)pent-4-enoate (CID 101259391) is tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)pent-4-enoate.
What is the SMILES notation for tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)pent-4-enoate?
The canonical SMILES for tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)pent-4-enoate is C=C[C@@H](c1cccc(Cl)c1)[C@@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)pent-4-enoate?
The InChIKey is SMKUVNRTGBHLGM-AZGAKELHSA-N. The full InChI is InChI=1S/C28H28ClNO2/c1-5-24(22-17-12-18-23(29)19-22)26(27(31)32-28(2,3)4)30-25(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h5-19,24,26H,1H2,2-4H3/t24-,26+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)pent-4-enoate?
tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)pent-4-enoate has a molecular weight of 445.99 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)pent-4-enoate is sourced from PubChem (CID 101259391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).