tert-butyl N-[(2-iodophenyl)methyl]-N-[(Z,2S)-1-phenylpent-3-en-2-yl]carbamate

C23H28INO2 — CID 135076256

IUPACtert-butyl N-[(2-iodophenyl)methyl]-N-[(Z,2S)-1-phenylpent-3-en-2-yl]carbamate
SMILESC/C=C\[C@H](Cc1ccccc1)N(Cc1ccccc1I)C(=O)OC(C)(C)C
InChIInChI=1S/C23H28INO2/c1-5-11-20(16-18-12-7-6-8-13-18)25(22(26)27-23(2,3)4)17-19-14-9-10-15-21(19)24/h5-15,20H,16-17H2,1-4H3/b11-5-/t20-/m1/s1
InChIKeyHZOWNOSXIIPXSO-OZVOWOKYSA-N
MW477.39 g/mol
LogP6.22
Rot. Bonds6

About tert-butyl N-[(2-iodophenyl)methyl]-N-[(Z,2S)-1-phenylpent-3-en-2-yl]carbamate

tert-butyl N-[(2-iodophenyl)methyl]-N-[(Z,2S)-1-phenylpent-3-en-2-yl]carbamate (PubChem CID 135076256) has the molecular formula C23H28INO2 and a molecular weight of 477.39 g/mol. Its IUPAC name is tert-butyl N-[(2-iodophenyl)methyl]-N-[(Z,2S)-1-phenylpent-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-iodophenyl)methyl]-N-[(Z,2S)-1-phenylpent-3-en-2-yl]carbamate
PubChem CID135076256
Molecular FormulaC23H28INO2
Molecular Weight477.39 g/mol
Exact Mass477.12
IUPAC Nametert-butyl N-[(2-iodophenyl)methyl]-N-[(Z,2S)-1-phenylpent-3-en-2-yl]carbamate
SMILESC/C=C\[C@H](Cc1ccccc1)N(Cc1ccccc1I)C(=O)OC(C)(C)C
InChIInChI=1S/C23H28INO2/c1-5-11-20(16-18-12-7-6-8-13-18)25(22(26)27-23(2,3)4)17-19-14-9-10-15-21(19)24/h5-15,20H,16-17H2,1-4H3/b11-5-/t20-/m1/s1
InChIKeyHZOWNOSXIIPXSO-OZVOWOKYSA-N
XLogP6.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.39
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-iodophenyl)methyl]-N-[(Z,2S)-1-phenylpent-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2-iodophenyl)methyl]-N-[(Z,2S)-1-phenylpent-3-en-2-yl]carbamate (CID 135076256) is tert-butyl N-[(2-iodophenyl)methyl]-N-[(Z,2S)-1-phenylpent-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-iodophenyl)methyl]-N-[(Z,2S)-1-phenylpent-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2-iodophenyl)methyl]-N-[(Z,2S)-1-phenylpent-3-en-2-yl]carbamate is C/C=C\[C@H](Cc1ccccc1)N(Cc1ccccc1I)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-iodophenyl)methyl]-N-[(Z,2S)-1-phenylpent-3-en-2-yl]carbamate?
The InChIKey is HZOWNOSXIIPXSO-OZVOWOKYSA-N. The full InChI is InChI=1S/C23H28INO2/c1-5-11-20(16-18-12-7-6-8-13-18)25(22(26)27-23(2,3)4)17-19-14-9-10-15-21(19)24/h5-15,20H,16-17H2,1-4H3/b11-5-/t20-/m1/s1.
What are the key properties of tert-butyl N-[(2-iodophenyl)methyl]-N-[(Z,2S)-1-phenylpent-3-en-2-yl]carbamate?
tert-butyl N-[(2-iodophenyl)methyl]-N-[(Z,2S)-1-phenylpent-3-en-2-yl]carbamate has a molecular weight of 477.39 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-iodophenyl)methyl]-N-[(Z,2S)-1-phenylpent-3-en-2-yl]carbamate is sourced from PubChem (CID 135076256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).