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

C22H31NO4 — CID 134982352

IUPACtert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate
SMILES[2H]/C(C(=O)OC(C)(C)C)=C(\C=C(/[2H])COCc1ccccc1)C(=O)N(CC)CC
InChIInChI=1S/C22H31NO4/c1-6-23(7-2)21(25)19(16-20(24)27-22(3,4)5)14-11-15-26-17-18-12-9-8-10-13-18/h8-14,16H,6-7,15,17H2,1-5H3/b14-11+,19-16-/i11D,16D
InChIKeyVNBCGRCLVWHCKG-UTBUBQARSA-N
MW375.51 g/mol
LogP3.90
Rot. Bonds9

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

tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate (PubChem CID 134982352) has the molecular formula C22H31NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate
PubChem CID134982352
Molecular FormulaC22H31NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Nametert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate
SMILES[2H]/C(C(=O)OC(C)(C)C)=C(\C=C(/[2H])COCc1ccccc1)C(=O)N(CC)CC
InChIInChI=1S/C22H31NO4/c1-6-23(7-2)21(25)19(16-20(24)27-22(3,4)5)14-11-15-26-17-18-12-9-8-10-13-18/h8-14,16H,6-7,15,17H2,1-5H3/b14-11+,19-16-/i11D,16D
InChIKeyVNBCGRCLVWHCKG-UTBUBQARSA-N
XLogP3.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-(tert-Butoxycarbonyl)-4-(trifluoromethyl)-3,4-didehydro-L-proline benzyl ester
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Pyridinium, 1,2,5,6-tetrahydro-3-carboxy-1,1-dimethyl-, iodide, benzyl ester
CID 3062428
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3-(Benzyloxycarbonyl-ethoxycarbonylmethyl-amino)-propionic acid ethyl ester
CID 54758795
Tert-butyl 3-[2-(benzyloxy)-2-oxoethylidene]azetidine-1-carboxylate
CID 86811690
Benzyl 5-methyl-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 118388619
1-[4-(3-Phenylmethoxypropyl)piperazin-1-yl]prop-2-en-1-one
CID 172453752
Benzyl diethylcarbamate
CID 10262437
Phenylmethyl N,N-di-2-propen-1-ylcarbamate
CID 11470283
benzyl N,N-dipropylcarbamate
CID 11846245

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate?
The IUPAC name of tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate (CID 134982352) is tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate.
What is the SMILES notation for tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate?
The canonical SMILES for tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate is [2H]/C(C(=O)OC(C)(C)C)=C(\C=C(/[2H])COCc1ccccc1)C(=O)N(CC)CC.
What is the InChIKey of tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate?
The InChIKey is VNBCGRCLVWHCKG-UTBUBQARSA-N. The full InChI is InChI=1S/C22H31NO4/c1-6-23(7-2)21(25)19(16-20(24)27-22(3,4)5)14-11-15-26-17-18-12-9-8-10-13-18/h8-14,16H,6-7,15,17H2,1-5H3/b14-11+,19-16-/i11D,16D.
What are the key properties of tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate?
tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate has a molecular weight of 375.51 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-phenylmethoxyhexa-2,4-dienoate is sourced from PubChem (CID 134982352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).