tert-butyl (2E,4Z)-3-(diethylcarbamoyl)-2,5-diiodo-6-phenylmethoxyhexa-2,4-dienoate

C22H29I2NO4 — CID 134981874

IUPACtert-butyl (2E,4Z)-3-(diethylcarbamoyl)-2,5-diiodo-6-phenylmethoxyhexa-2,4-dienoate
SMILESCCN(CC)C(=O)C(/C=C(\I)COCc1ccccc1)=C(/I)C(=O)OC(C)(C)C
InChIInChI=1S/C22H29I2NO4/c1-6-25(7-2)20(26)18(19(24)21(27)29-22(3,4)5)13-17(23)15-28-14-16-11-9-8-10-12-16/h8-13H,6-7,14-15H2,1-5H3/b17-13-,19-18+
InChIKeyLGYRSDKUJBKNQP-ILMMDERFSA-N
MW625.29 g/mol
LogP5.42
Rot. Bonds9

About tert-butyl (2E,4Z)-3-(diethylcarbamoyl)-2,5-diiodo-6-phenylmethoxyhexa-2,4-dienoate

tert-butyl (2E,4Z)-3-(diethylcarbamoyl)-2,5-diiodo-6-phenylmethoxyhexa-2,4-dienoate (PubChem CID 134981874) has the molecular formula C22H29I2NO4 and a molecular weight of 625.29 g/mol. Its IUPAC name is tert-butyl (2E,4Z)-3-(diethylcarbamoyl)-2,5-diiodo-6-phenylmethoxyhexa-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,4Z)-3-(diethylcarbamoyl)-2,5-diiodo-6-phenylmethoxyhexa-2,4-dienoate
PubChem CID134981874
Molecular FormulaC22H29I2NO4
Molecular Weight625.29 g/mol
Exact Mass625.02
IUPAC Nametert-butyl (2E,4Z)-3-(diethylcarbamoyl)-2,5-diiodo-6-phenylmethoxyhexa-2,4-dienoate
SMILESCCN(CC)C(=O)C(/C=C(\I)COCc1ccccc1)=C(/I)C(=O)OC(C)(C)C
InChIInChI=1S/C22H29I2NO4/c1-6-25(7-2)20(26)18(19(24)21(27)29-22(3,4)5)13-17(23)15-28-14-16-11-9-8-10-12-16/h8-13H,6-7,14-15H2,1-5H3/b17-13-,19-18+
InChIKeyLGYRSDKUJBKNQP-ILMMDERFSA-N
XLogP5.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.29
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Benzyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 12954053
Pyridinium, 1,2,5,6-tetrahydro-3-carboxy-1,1-dimethyl-, iodide, benzyl ester
CID 3062428
Tert-butyl 3-[2-(benzyloxy)-2-oxoethylidene]azetidine-1-carboxylate
CID 86811690
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate
CID 14266444
(E)-6-phenylmethoxy-N,N-di(propan-2-yl)hex-3-enamide
CID 134838858
1-benzyl 3-ethyl 4-hydroxy-2,5-dihydro-1H-pyrrole-1,3-dicarboxylate
CID 129030941
1-Benzyl 3-ethyl 4-ethyl-2,5-dihydro-1H-pyrrole-1,3-dicarboxylate
CID 129030992
benzyl N,N-bis(2-iodoethyl)carbamate
CID 135084227
Benzyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate
CID 121438793
Tert-butyl 3,3-difluoro-4-(2-oxo-2-phenylmethoxyethylidene)piperidine-1-carboxylate
CID 155682056
tert-butyl (4Z)-3,3-difluoro-4-(2-oxo-2-phenylmethoxyethylidene)piperidine-1-carboxylate
CID 156137157
Fluoxetin (carbinol), diacetyl
CID 527097

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4Z)-3-(diethylcarbamoyl)-2,5-diiodo-6-phenylmethoxyhexa-2,4-dienoate?
The IUPAC name of tert-butyl (2E,4Z)-3-(diethylcarbamoyl)-2,5-diiodo-6-phenylmethoxyhexa-2,4-dienoate (CID 134981874) is tert-butyl (2E,4Z)-3-(diethylcarbamoyl)-2,5-diiodo-6-phenylmethoxyhexa-2,4-dienoate.
What is the SMILES notation for tert-butyl (2E,4Z)-3-(diethylcarbamoyl)-2,5-diiodo-6-phenylmethoxyhexa-2,4-dienoate?
The canonical SMILES for tert-butyl (2E,4Z)-3-(diethylcarbamoyl)-2,5-diiodo-6-phenylmethoxyhexa-2,4-dienoate is CCN(CC)C(=O)C(/C=C(\I)COCc1ccccc1)=C(/I)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E,4Z)-3-(diethylcarbamoyl)-2,5-diiodo-6-phenylmethoxyhexa-2,4-dienoate?
The InChIKey is LGYRSDKUJBKNQP-ILMMDERFSA-N. The full InChI is InChI=1S/C22H29I2NO4/c1-6-25(7-2)20(26)18(19(24)21(27)29-22(3,4)5)13-17(23)15-28-14-16-11-9-8-10-12-16/h8-13H,6-7,14-15H2,1-5H3/b17-13-,19-18+.
What are the key properties of tert-butyl (2E,4Z)-3-(diethylcarbamoyl)-2,5-diiodo-6-phenylmethoxyhexa-2,4-dienoate?
tert-butyl (2E,4Z)-3-(diethylcarbamoyl)-2,5-diiodo-6-phenylmethoxyhexa-2,4-dienoate has a molecular weight of 625.29 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,4Z)-3-(diethylcarbamoyl)-2,5-diiodo-6-phenylmethoxyhexa-2,4-dienoate is sourced from PubChem (CID 134981874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).